4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H32ClFN4O5 — CID 157165388

About 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 157165388) has the molecular formula C34H32ClFN4O5 and a molecular weight of 631.10 g/mol. Its IUPAC name is 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 157165388
• Molecular Formula: C34H32ClFN4O5
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.20
• IUPAC Name: 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)[C@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C34H32ClFN4O5/c1-45-23-12-15-38(16-13-23)28-6-2-4-25-24(28)14-17-40(32(25)30(41)18-21-8-10-22(11-9-21)34(43)44)33(42)27-19-39(20-37-27)29-7-3-5-26(35)31(29)36/h2-11,19-20,23,32H,12-18H2,1H3,(H,43,44)/t32-/m1/s1
• InChIKey: AMVSTGLPTLLJKO-JGCGQSQUSA-N
• XLogP: 5.53
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 157165388) is 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)cn2)[C@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is AMVSTGLPTLLJKO-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H32ClFN4O5/c1-45-23-12-15-38(16-13-23)28-6-2-4-25-24(28)14-17-40(32(25)30(41)18-21-8-10-22(11-9-21)34(43)44)33(42)27-19-39(20-37-27)29-7-3-5-26(35)31(29)36/h2-11,19-20,23,32H,12-18H2,1H3,(H,43,44)/t32-/m1/s1.

What are the key properties of 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 631.10 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 157165388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).