2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

C24H32N2O3 — CID 51136738

About 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 51136738) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 51136738
• Molecular Formula: C24H32N2O3
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.24
• IUPAC Name: 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)C3CCCC3)CCC1CC(=O)O)=NCC2
• InChI: InChI=1S/C24H32N2O3/c1-16-6-7-17-8-10-25-22(21(17)12-16)13-20-15-26(11-9-19(20)14-23(27)28)24(29)18-4-2-3-5-18/h6-7,12,18-20H,2-5,8-11,13-15H2,1H3,(H,27,28)/t19?,20-/m0/s1
• InChIKey: MGZLFAOQHJZWRI-ANYOKISRSA-N
• XLogP: 3.86
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 51136738) is 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)C3CCCC3)CCC1CC(=O)O)=NCC2.

What is the InChIKey of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is MGZLFAOQHJZWRI-ANYOKISRSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16-6-7-17-8-10-25-22(21(17)12-16)13-20-15-26(11-9-19(20)14-23(27)28)24(29)18-4-2-3-5-18/h6-7,12,18-20H,2-5,8-11,13-15H2,1H3,(H,27,28)/t19?,20-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 396.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 51136738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).