N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C29H30N2O6 — CID 141489073

IUPACN-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2ccccc(CC3CCCC3)c(Oc3ccccc3)c(C)oc2=O)c1O
InChIInChI=1S/C29H30N2O6/c1-19-27(37-22-13-4-3-5-14-22)21(18-20-10-6-7-11-20)12-8-9-15-23(29(34)36-19)31-28(33)25-26(32)24(35-2)16-17-30-25/h3-5,8-9,12-17,20,32H,6-7,10-11,18H2,1-2H3,(H,31,33)/b9-8-,21-12+,23-15+,27-19+
InChIKeyWTGLJUCDEPBEAG-BTJVKLIKSA-N
MW502.57 g/mol
LogP5.96
Rot. Bonds7

About N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 141489073) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID141489073
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC NameN-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2ccccc(CC3CCCC3)c(Oc3ccccc3)c(C)oc2=O)c1O
InChIInChI=1S/C29H30N2O6/c1-19-27(37-22-13-4-3-5-14-22)21(18-20-10-6-7-11-20)12-8-9-15-23(29(34)36-19)31-28(33)25-26(32)24(35-2)16-17-30-25/h3-5,8-9,12-17,20,32H,6-7,10-11,18H2,1-2H3,(H,31,33)/b9-8-,21-12+,23-15+,27-19+
InChIKeyWTGLJUCDEPBEAG-BTJVKLIKSA-N
XLogP5.96
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 141489073) is N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)Nc2ccccc(CC3CCCC3)c(Oc3ccccc3)c(C)oc2=O)c1O.
What is the InChIKey of N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is WTGLJUCDEPBEAG-BTJVKLIKSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-19-27(37-22-13-4-3-5-14-22)21(18-20-10-6-7-11-20)12-8-9-15-23(29(34)36-19)31-28(33)25-26(32)24(35-2)16-17-30-25/h3-5,8-9,12-17,20,32H,6-7,10-11,18H2,1-2H3,(H,31,33)/b9-8-,21-12+,23-15+,27-19+.
What are the key properties of N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(cyclopentylmethyl)-10-methyl-2-oxo-9-phenoxyoxecin-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 141489073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).