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Roxadustat

C19H16N2O5 — CID 11256664

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyYOZBGTLTNGAVFU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.86
Rot. Bonds5

About Roxadustat

Roxadustat (PubChem CID 11256664) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound NameRoxadustat
PubChem CID11256664
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyYOZBGTLTNGAVFU-UHFFFAOYSA-N
XLogP2.86
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-Methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321762
2-[[1-Methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321764
2-[[1-Methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321765
2-[[7-[2,6-Dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321766
2-[[7-[4-(3,5-Dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321767
2-[[7-[2,6-Dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321768
2-[[1-Ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
CID 163321769
[(7-{4-[(3-Fluoro-5-methoxyphenyl)carbonyl]-2,6-dimethylphenoxy}-4-hydroxy-1-methoxyisoquinolin-3-yl)formamido]acetic acid
CID 163358788
Glycine, N-[(1-chloro-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CID 11372202
Glycine, N-[(1-bromo-4-hydroxy-7-phenoxy-3-isoquinolinyl)carbonyl]-
CID 11384514

Frequently Asked Questions

What is the IUPAC name of Roxadustat?
The IUPAC name of Roxadustat (CID 11256664) is 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for Roxadustat?
The canonical SMILES for Roxadustat is Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of Roxadustat?
The InChIKey is YOZBGTLTNGAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23).
What are the key properties of Roxadustat?
Roxadustat has a molecular weight of 352.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Roxadustat is sourced from PubChem (CID 11256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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