3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

C60H64N8O6 — CID 163808456

About 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (PubChem CID 163808456) has the molecular formula C60H64N8O6 and a molecular weight of 993.22 g/mol. Its IUPAC name is 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
• PubChem CID: 163808456
• Molecular Formula: C60H64N8O6
• Molecular Weight: 993.22 g/mol
• Exact Mass: 992.49
• IUPAC Name: 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2C)c1ccc2c(nnn2CC)c1C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4C)ccc21
• InChI: InChI=1S/C31H34N4O3.C29H30N4O3/c1-5-35-28-15-14-26(21(4)30(28)32-33-35)27(17-29(36)38-6-2)23-12-13-25-20(3)18-34(19-24(25)16-23)31(37)22-10-8-7-9-11-22;1-4-33-26-13-12-24(19(3)28(26)30-31-33)25(15-27(34)35)21-10-11-23-18(2)16-32(17-22(23)14-21)29(36)20-8-6-5-7-9-20/h7-16,20,27H,5-6,17-19H2,1-4H3;5-14,18,25H,4,15-17H2,1-3H3,(H,34,35)
• InChIKey: NLDGNECFUOOWEA-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 165.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.22
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The IUPAC name of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (CID 163808456) is 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The canonical SMILES for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2C)c1ccc2c(nnn2CC)c1C.CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4C)ccc21.

What is the InChIKey of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The InChIKey is NLDGNECFUOOWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3.C29H30N4O3/c1-5-35-28-15-14-26(21(4)30(28)32-33-35)27(17-29(36)38-6-2)23-12-13-25-20(3)18-34(19-24(25)16-23)31(37)22-10-8-7-9-11-22;1-4-33-26-13-12-24(19(3)28(26)30-31-33)25(15-27(34)35)21-10-11-23-18(2)16-32(17-22(23)14-21)29(36)20-8-6-5-7-9-20/h7-16,20,27H,5-6,17-19H2,1-4H3;5-14,18,25H,4,15-17H2,1-3H3,(H,34,35).

What are the key properties of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate has a molecular weight of 993.22 g/mol, XLogP of 10.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 163808456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).