2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid

C30H38N2O5 — CID 70173812

About 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70173812) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70173812
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1cccc(CCCN2CCC(CCC(O)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1
• InChI: InChI=1S/C30H38N2O5/c1-36-24-7-3-5-21(17-24)6-4-15-32-16-13-22(23(20-32)18-30(34)35)8-11-29(33)26-12-14-31-28-10-9-25(37-2)19-27(26)28/h3,5,7,9-10,12,14,17,19,22-23,29,33H,4,6,8,11,13,15-16,18,20H2,1-2H3,(H,34,35)/t22?,23-,29?/m0/s1
• InChIKey: VTNQSRMUIDLOOG-RRVDFPNFSA-N
• XLogP: 5.11
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid (CID 70173812) is 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid is COc1cccc(CCCN2CCC(CCC(O)c3ccnc4ccc(OC)cc34)[C@@H](CC(=O)O)C2)c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is VTNQSRMUIDLOOG-RRVDFPNFSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-36-24-7-3-5-21(17-24)6-4-15-32-16-13-22(23(20-32)18-30(34)35)8-11-29(33)26-12-14-31-28-10-9-25(37-2)19-27(26)28/h3,5,7,9-10,12,14,17,19,22-23,29,33H,4,6,8,11,13,15-16,18,20H2,1-2H3,(H,34,35)/t22?,23-,29?/m0/s1.

What are the key properties of 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 506.64 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).