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

C24H32N2O4 — CID 70176538

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

2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70176538) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70176538
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CC4CC4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C24H32N2O4/c1-30-19-5-6-22-21(13-19)20(8-10-25-22)23(27)7-4-17-9-11-26(14-16-2-3-16)15-18(17)12-24(28)29/h5-6,8,10,13,16-18,23,27H,2-4,7,9,11-12,14-15H2,1H3,(H,28,29)/t17?,18-,23?/m0/s1
• InChIKey: GQLVBYSJEOQCBG-OTQYULQBSA-N
• XLogP: 3.88
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70176538) is 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(O)CCC3CCN(CC4CC4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is GQLVBYSJEOQCBG-OTQYULQBSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-30-19-5-6-22-21(13-19)20(8-10-25-22)23(27)7-4-17-9-11-26(14-16-2-3-16)15-18(17)12-24(28)29/h5-6,8,10,13,16-18,23,27H,2-4,7,9,11-12,14-15H2,1H3,(H,28,29)/t17?,18-,23?/m0/s1.

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

2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-(cyclopropylmethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).