methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate

C36H44N4O3 — CID 135275582

About methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate

methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate (PubChem CID 135275582) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate
• PubChem CID: 135275582
• Molecular Formula: C36H44N4O3
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.34
• IUPAC Name: methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate
• SMILES: CCc1cc(C)c(C)c(C(=O)N2CCc3ccc([C@@H](c4ccc5c(nnn5CC)c4C)C(CC)C(=O)OC)cc3C2)c1C
• InChI: InChI=1S/C36H44N4O3/c1-9-25-18-21(4)22(5)32(23(25)6)35(41)39-17-16-26-12-13-27(19-28(26)20-39)33(29(10-2)36(42)43-8)30-14-15-31-34(24(30)7)37-38-40(31)11-3/h12-15,18-19,29,33H,9-11,16-17,20H2,1-8H3/t29?,33-/m1/s1
• InChIKey: LWTMTSYESKNVRF-FYEOKJGGSA-N
• XLogP: 6.78
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate?

The IUPAC name of methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate (CID 135275582) is methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate.

What is the SMILES notation for methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate?

The canonical SMILES for methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate is CCc1cc(C)c(C)c(C(=O)N2CCc3ccc([C@@H](c4ccc5c(nnn5CC)c4C)C(CC)C(=O)OC)cc3C2)c1C.

What is the InChIKey of methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate?

The InChIKey is LWTMTSYESKNVRF-FYEOKJGGSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-9-25-18-21(4)22(5)32(23(25)6)35(41)39-17-16-26-12-13-27(19-28(26)20-39)33(29(10-2)36(42)43-8)30-14-15-31-34(24(30)7)37-38-40(31)11-3/h12-15,18-19,29,33H,9-11,16-17,20H2,1-8H3/t29?,33-/m1/s1.

What are the key properties of methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate?

methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate has a molecular weight of 580.77 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate is sourced from PubChem (CID 135275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).