(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C32H34N2O4 — CID 146314289

IUPAC(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(-c2cccc(C#N)c2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H34N2O4/c1-37-27-10-11-29(25-5-2-4-23(16-25)20-33)31(18-27)34-14-12-22(13-15-34)21-38-28-7-3-6-26(17-28)30(19-32(35)36)24-8-9-24/h2-7,10-11,16-18,22,24,30H,8-9,12-15,19,21H2,1H3,(H,35,36)/t30-/m0/s1
InChIKeyMIWHZAIAAWBBHB-PMERELPUSA-N
MW510.63 g/mol
LogP6.50
Rot. Bonds10

About (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 146314289) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID146314289
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(-c2cccc(C#N)c2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H34N2O4/c1-37-27-10-11-29(25-5-2-4-23(16-25)20-33)31(18-27)34-14-12-22(13-15-34)21-38-28-7-3-6-26(17-28)30(19-32(35)36)24-8-9-24/h2-7,10-11,16-18,22,24,30H,8-9,12-15,19,21H2,1H3,(H,35,36)/t30-/m0/s1
InChIKeyMIWHZAIAAWBBHB-PMERELPUSA-N
XLogP6.50
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314428
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146328758
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314499
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437
(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
CID 160757043
(3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314480
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 146314426
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 121294903
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 146314289) is (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(-c2cccc(C#N)c2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is MIWHZAIAAWBBHB-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-37-27-10-11-29(25-5-2-4-23(16-25)20-33)31(18-27)34-14-12-22(13-15-34)21-38-28-7-3-6-26(17-28)30(19-32(35)36)24-8-9-24/h2-7,10-11,16-18,22,24,30H,8-9,12-15,19,21H2,1H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 146314289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).