4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

C26H34N2O3 — CID 58216194

IUPAC4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCC(C)C[C@H]1CCCN1Cc1c(C2CC2)ccc(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H34N2O3/c1-18(2)16-22-4-3-14-27(22)17-24-23(20-9-10-20)11-12-25(29)28(24)15-13-19-5-7-21(8-6-19)26(30)31/h5-8,11-12,18,20,22H,3-4,9-10,13-17H2,1-2H3,(H,30,31)/t22-/m1/s1
InChIKeyJFKRMMYCFGLZTH-JOCHJYFZSA-N
MW422.57 g/mol
LogP4.68
Rot. Bonds9

About 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216194) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216194
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
SMILESCC(C)C[C@H]1CCCN1Cc1c(C2CC2)ccc(=O)n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H34N2O3/c1-18(2)16-22-4-3-14-27(22)17-24-23(20-9-10-20)11-12-25(29)28(24)15-13-19-5-7-21(8-6-19)26(30)31/h5-8,11-12,18,20,22H,3-4,9-10,13-17H2,1-2H3,(H,30,31)/t22-/m1/s1
InChIKeyJFKRMMYCFGLZTH-JOCHJYFZSA-N
XLogP4.68
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
CID 44553327
methyl 4-[2-[3-chloro-5-methyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216096
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
4-[2-[3,5-dichloro-2-oxo-6-[(2-propylpiperidin-1-yl)methyl]-1-pyridinyl]ethyl]benzoic acid
CID 58216320
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
4-[2-[2-[[cyclopentyl(methyl)amino]methyl]-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216165
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
6-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 112748720
4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
CID 161121594
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216194) is 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is CC(C)C[C@H]1CCCN1Cc1c(C2CC2)ccc(=O)n1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is JFKRMMYCFGLZTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-18(2)16-22-4-3-14-27(22)17-24-23(20-9-10-20)11-12-25(29)28(24)15-13-19-5-7-21(8-6-19)26(30)31/h5-8,11-12,18,20,22H,3-4,9-10,13-17H2,1-2H3,(H,30,31)/t22-/m1/s1.
What are the key properties of 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 422.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-cyclopropyl-2-[[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).