4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid

C25H32N2O3 — CID 58216165

IUPAC4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCc1cc(C2CC2)c(CN(C)C2CCCC2)n(CCc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C25H32N2O3/c1-17-15-22(19-11-12-19)23(16-26(2)21-5-3-4-6-21)27(24(17)28)14-13-18-7-9-20(10-8-18)25(29)30/h7-10,15,19,21H,3-6,11-14,16H2,1-2H3,(H,29,30)
InChIKeyYBXGDGRCDNDQFK-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.35
Rot. Bonds8

About 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216165) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216165
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCc1cc(C2CC2)c(CN(C)C2CCCC2)n(CCc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C25H32N2O3/c1-17-15-22(19-11-12-19)23(16-26(2)21-5-3-4-6-21)27(24(17)28)14-13-18-7-9-20(10-8-18)25(29)30/h7-10,15,19,21H,3-6,11-14,16H2,1-2H3,(H,29,30)
InChIKeyYBXGDGRCDNDQFK-UHFFFAOYSA-N
XLogP4.35
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[5-chloro-3-cyclopropyl-2-[(3,5-dimethoxy-N-methylanilino)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216261
methyl 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216212
4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
CID 161121594
4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
CID 44553327
4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216079
ethenyl 4-[2-[5-chloro-3-cyclopropyl-2-[[ethenyl-[(1S)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 163529595
4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216194
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
CID 58216320
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
CID 59405895
5-[[cyclopentyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 62267288

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216165) is 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid is Cc1cc(C2CC2)c(CN(C)C2CCCC2)n(CCc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is YBXGDGRCDNDQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17-15-22(19-11-12-19)23(16-26(2)21-5-3-4-6-21)27(24(17)28)14-13-18-7-9-20(10-8-18)25(29)30/h7-10,15,19,21H,3-6,11-14,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).