(3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H39N3O4 — CID 146314480

About (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314480) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 146314480
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(-c2cnn(CC3CC3)c2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C32H39N3O4/c1-38-27-9-10-29(26-18-33-35(20-26)19-22-5-6-22)31(16-27)34-13-11-23(12-14-34)21-39-28-4-2-3-25(15-28)30(17-32(36)37)24-7-8-24/h2-4,9-10,15-16,18,20,22-24,30H,5-8,11-14,17,19,21H2,1H3,(H,36,37)/t30-/m0/s1
• InChIKey: PLYXWBCOYHMRBK-PMERELPUSA-N
• XLogP: 6.23
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314480) is (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(-c2cnn(CC3CC3)c2)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is PLYXWBCOYHMRBK-PMERELPUSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-38-27-9-10-29(26-18-33-35(20-26)19-22-5-6-22)31(16-27)34-13-11-23(12-14-34)21-39-28-4-2-3-25(15-28)30(17-32(36)37)24-7-8-24/h2-4,9-10,15-16,18,20,22-24,30H,5-8,11-14,17,19,21H2,1H3,(H,36,37)/t30-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 529.68 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[1-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).