(3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid

C32H38N4O3 — CID 135275792

About (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid

(3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid (PubChem CID 135275792) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid
• PubChem CID: 135275792
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid
• SMILES: CCc1cccc(CC)c1C(=O)N1CCc2ccc([C@@H](CC(=O)O)c3ccc4c(c3C)NNN4CC)cc2C1
• InChI: InChI=1S/C32H38N4O3/c1-5-21-9-8-10-22(6-2)30(21)32(39)35-16-15-23-11-12-24(17-25(23)19-35)27(18-29(37)38)26-13-14-28-31(20(26)4)33-34-36(28)7-3/h8-14,17,27,33-34H,5-7,15-16,18-19H2,1-4H3,(H,37,38)/t27-/m1/s1
• InChIKey: JOWJMLJDHFOINX-HHHXNRCGSA-N
• XLogP: 5.60
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid (CID 135275792) is (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid is CCc1cccc(CC)c1C(=O)N1CCc2ccc([C@@H](CC(=O)O)c3ccc4c(c3C)NNN4CC)cc2C1.

What is the InChIKey of (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid?

The InChIKey is JOWJMLJDHFOINX-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-5-21-9-8-10-22(6-2)30(21)32(39)35-16-15-23-11-12-24(17-25(23)19-35)27(18-29(37)38)26-13-14-28-31(20(26)4)33-34-36(28)7-3/h8-14,17,27,33-34H,5-7,15-16,18-19H2,1-4H3,(H,37,38)/t27-/m1/s1.

What are the key properties of (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid?

(3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid has a molecular weight of 526.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135275792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).