Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65917
Common Name:	Apixaban
Systematic Name:	1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
Synonyms:	BMS 562247-01; BMS-562247; BMS-562247-01 [PubChem Synonyms]
Exact Mass:	459.1907 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C25H25N5O4
InChIKey:	QNZCBYKSOIHPEH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Phenylpiperidines
ClassyFire direct parent:	Phenylpiperidines
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)n1c2c(CCN(c3ccc(cc3)N3CCCCC3=O)C2=O)c(C(=O)N)n1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10182969
CHEBI ID:	72296
HMDB ID:	HMDB0248515
EPA CompTox DB:	DTXCID60387324
Plant Metabolite Hub(Pmhub):	MS000000534

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	407.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	110.76 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	3.27
Molar Refractivity:	127.64
Fraction sp3 Carbons:	0.28
sp3 Carbons:	7

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.