6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid

C37H52N2O2 — CID 142033537

IUPAC6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CCCCC1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1)C(=O)O
InChIInChI=1S/C37H52N2O2/c1-28(2)23-34(37(40)41)14-7-6-9-32-24-35(36(25-32)33-12-4-3-5-13-33)27-39-21-19-30(20-22-39)11-8-10-29-15-17-31(26-38)18-16-29/h3-5,12-13,15-18,28,30,32,34-36H,6-11,14,19-25,27H2,1-2H3,(H,40,41)/t32?,34?,35-,36-/m1/s1
InChIKeyFQMGZAYAHJUOTC-NSBHYTKHSA-N
MW556.84 g/mol
LogP8.71
Rot. Bonds15

About 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid

6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid (PubChem CID 142033537) has the molecular formula C37H52N2O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid
PubChem CID142033537
Molecular FormulaC37H52N2O2
Molecular Weight556.84 g/mol
Exact Mass556.40
IUPAC Name6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid
SMILESCC(C)CC(CCCCC1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1)C(=O)O
InChIInChI=1S/C37H52N2O2/c1-28(2)23-34(37(40)41)14-7-6-9-32-24-35(36(25-32)33-12-4-3-5-13-33)27-39-21-19-30(20-22-39)11-8-10-29-15-17-31(26-38)18-16-29/h3-5,12-13,15-18,28,30,32,34-36H,6-11,14,19-25,27H2,1-2H3,(H,40,41)/t32?,34?,35-,36-/m1/s1
InChIKeyFQMGZAYAHJUOTC-NSBHYTKHSA-N
XLogP8.71
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid (CID 142033537) is 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid is CC(C)CC(CCCCC1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1)C(=O)O.
What is the InChIKey of 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid?
The InChIKey is FQMGZAYAHJUOTC-NSBHYTKHSA-N. The full InChI is InChI=1S/C37H52N2O2/c1-28(2)23-34(37(40)41)14-7-6-9-32-24-35(36(25-32)33-12-4-3-5-13-33)27-39-21-19-30(20-22-39)11-8-10-29-15-17-31(26-38)18-16-29/h3-5,12-13,15-18,28,30,32,34-36H,6-11,14,19-25,27H2,1-2H3,(H,40,41)/t32?,34?,35-,36-/m1/s1.
What are the key properties of 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid?
6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid has a molecular weight of 556.84 g/mol, XLogP of 8.71, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 142033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).