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

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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).