(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C34H45N3O2 — CID 20672371

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C34H45N3O2/c35-22-28-16-14-26(15-17-28)8-7-9-27-18-20-36(21-19-27)23-31-24-37(25-32(31)29-10-3-1-4-11-29)33(34(38)39)30-12-5-2-6-13-30/h1,3-4,10-11,14-17,27,30-33H,2,5-9,12-13,18-21,23-25H2,(H,38,39)/t31-,32+,33+/m0/s1
InChIKeyHKMJLYHOAXAQFS-WIHCDAFUSA-N
MW527.75 g/mol
LogP6.34
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20672371) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID20672371
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C34H45N3O2/c35-22-28-16-14-26(15-17-28)8-7-9-27-18-20-36(21-19-27)23-31-24-37(25-32(31)29-10-3-1-4-11-29)33(34(38)39)30-12-5-2-6-13-30/h1,3-4,10-11,14-17,27,30-33H,2,5-9,12-13,18-21,23-25H2,(H,38,39)/t31-,32+,33+/m0/s1
InChIKeyHKMJLYHOAXAQFS-WIHCDAFUSA-N
XLogP6.34
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20672371) is (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is N#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is HKMJLYHOAXAQFS-WIHCDAFUSA-N. The full InChI is InChI=1S/C34H45N3O2/c35-22-28-16-14-26(15-17-28)8-7-9-27-18-20-36(21-19-27)23-31-24-37(25-32(31)29-10-3-1-4-11-29)33(34(38)39)30-12-5-2-6-13-30/h1,3-4,10-11,14-17,27,30-33H,2,5-9,12-13,18-21,23-25H2,(H,38,39)/t31-,32+,33+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 527.75 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20672371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).