3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C31H32N4O4 — CID 142441326

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 142441326) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• PubChem CID: 142441326
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• SMILES: CCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc3C2)c2c1OCC2
• InChI: InChI=1S/C31H32N4O4/c1-4-19-7-8-25(24-12-14-39-30(19)24)31(38)35-13-11-20-5-6-21(15-22(20)17-35)26(16-28(36)37)23-9-10-27-29(18(23)2)32-33-34(27)3/h5-10,15,26H,4,11-14,16-17H2,1-3H3,(H,36,37)
• InChIKey: IPAOSQUGPZZXJP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 142441326) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

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

The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5C)c4C)cc3C2)c2c1OCC2.

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

The InChIKey is IPAOSQUGPZZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-4-19-7-8-25(24-12-14-39-30(19)24)31(38)35-13-11-20-5-6-21(15-22(20)17-35)26(16-28(36)37)23-9-10-27-29(18(23)2)32-33-34(27)3/h5-10,15,26H,4,11-14,16-17H2,1-3H3,(H,36,37).

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

3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 142441326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).