ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate

C30H31N3O4 — CID 167277318

IUPACethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3nc(C4CCCC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O
InChIInChI=1S/C30H31N3O4/c1-2-36-30(35)24-19-33(23-13-14-25-28(17-23)37-29(31-25)21-7-3-4-8-21)26(18-27(24)34)20-9-11-22(12-10-20)32-15-5-6-16-32/h9-14,17-19,21H,2-8,15-16H2,1H3
InChIKeyOUJLSMDMIWZLPS-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.08
Rot. Bonds6

About ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate

ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate (PubChem CID 167277318) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate
PubChem CID167277318
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nameethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3nc(C4CCCC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O
InChIInChI=1S/C30H31N3O4/c1-2-36-30(35)24-19-33(23-13-14-25-28(17-23)37-29(31-25)21-7-3-4-8-21)26(18-27(24)34)20-9-11-22(12-10-20)32-15-5-6-16-32/h9-14,17-19,21H,2-8,15-16H2,1H3
InChIKeyOUJLSMDMIWZLPS-UHFFFAOYSA-N
XLogP6.08
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 167276754
1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 166541027
1-[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 166541010
1-[2-[(2R)-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 166541053
ethyl 6-[4-[3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]phenyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
CID 175426038
1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid
CID 167278231
1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 167278234
ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
CID 142441573
2-cyclopentyl-6-piperazin-1-yl-1,3-benzoxazole
CID 94979311
6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxo-1-(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)pyridine-3-carboxylic acid
CID 166541005
1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-1,3-benzoxazol-6-yl]-6-(3-cyano-4-pyrrolidin-1-ylphenyl)-4-oxopyridine-3-carboxylic acid
CID 166541068
1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 167276663

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate (CID 167277318) is ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc3nc(C4CCCC4)oc3c2)c(-c2ccc(N3CCCC3)cc2)cc1=O.
What is the InChIKey of ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate?
The InChIKey is OUJLSMDMIWZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-2-36-30(35)24-19-33(23-13-14-25-28(17-23)37-29(31-25)21-7-3-4-8-21)26(18-27(24)34)20-9-11-22(12-10-20)32-15-5-6-16-32/h9-14,17-19,21H,2-8,15-16H2,1H3.
What are the key properties of ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate?
ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclopentyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 167277318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).