(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C30H32N4O3 — CID 135263808

About (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263808) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 135263808
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• SMILES: CCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)ccc21
• InChI: InChI=1S/C30H32N4O3/c1-5-34-27-11-10-25(20(4)29(27)31-32-34)26(16-28(35)36)22-9-8-21-12-13-33(17-24(21)15-22)30(37)23-7-6-18(2)19(3)14-23/h6-11,14-15,26H,5,12-13,16-17H2,1-4H3,(H,35,36)/t26-/m1/s1
• InChIKey: CJXARCMOBIHXFB-AREMUKBSSA-N
• XLogP: 5.18
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263808) is (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

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

The canonical SMILES for (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc(C)c(C)c3)CC4)ccc21.

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

The InChIKey is CJXARCMOBIHXFB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-5-34-27-11-10-25(20(4)29(27)31-32-34)26(16-28(35)36)22-9-8-21-12-13-33(17-24(21)15-22)30(37)23-7-6-18(2)19(3)14-23/h6-11,14-15,26H,5,12-13,16-17H2,1-4H3,(H,35,36)/t26-/m1/s1.

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

(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).