6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

C26H27ClN2O2 — CID 129455743

IUPAC6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN2Cc2cccc(Cl)c2)nc1CCCc1ccccc1
InChIInChI=1S/C26H27ClN2O2/c27-21-11-4-10-20(17-21)18-29-16-6-13-25(29)24-15-14-22(26(30)31)23(28-24)12-5-9-19-7-2-1-3-8-19/h1-4,7-8,10-11,14-15,17,25H,5-6,9,12-13,16,18H2,(H,30,31)/t25-/m0/s1
InChIKeyJIWRIGGUSJMXDK-VWLOTQADSA-N
MW434.97 g/mol
LogP5.95
Rot. Bonds8

About 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (PubChem CID 129455743) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
PubChem CID129455743
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN2Cc2cccc(Cl)c2)nc1CCCc1ccccc1
InChIInChI=1S/C26H27ClN2O2/c27-21-11-4-10-20(17-21)18-29-16-6-13-25(29)24-15-14-22(26(30)31)23(28-24)12-5-9-19-7-2-1-3-8-19/h1-4,7-8,10-11,14-15,17,25H,5-6,9,12-13,16,18H2,(H,30,31)/t25-/m0/s1
InChIKeyJIWRIGGUSJMXDK-VWLOTQADSA-N
XLogP5.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (CID 129455743) is 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is O=C(O)c1ccc([C@@H]2CCCN2Cc2cccc(Cl)c2)nc1CCCc1ccccc1.
What is the InChIKey of 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The InChIKey is JIWRIGGUSJMXDK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c27-21-11-4-10-20(17-21)18-29-16-6-13-25(29)24-15-14-22(26(30)31)23(28-24)12-5-9-19-7-2-1-3-8-19/h1-4,7-8,10-11,14-15,17,25H,5-6,9,12-13,16,18H2,(H,30,31)/t25-/m0/s1.
What are the key properties of 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid has a molecular weight of 434.97 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 129455743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).