N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide

C40H38N6O4 — CID 162661223

About N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide

N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide (PubChem CID 162661223) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
• PubChem CID: 162661223
• Molecular Formula: C40H38N6O4
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.30
• IUPAC Name: N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
• SMILES: CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
• InChI: InChI=1S/C40H38N6O4/c1-4-37(47)32-15-11-29(21-35(32)42-40(48)34-16-12-27-7-5-6-8-33(27)41-34)36-25-46(44-43-36)31-13-9-26(10-14-31)17-19-45-20-18-28-22-38(49-2)39(50-3)23-30(28)24-45/h5-16,21-23,25H,4,17-20,24H2,1-3H3,(H,42,48)
• InChIKey: KQTJIUOOFLJRAY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?

The IUPAC name of N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide (CID 162661223) is N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?

The canonical SMILES for N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide is CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1.

What is the InChIKey of N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?

The InChIKey is KQTJIUOOFLJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O4/c1-4-37(47)32-15-11-29(21-35(32)42-40(48)34-16-12-27-7-5-6-8-33(27)41-34)36-25-46(44-43-36)31-13-9-26(10-14-31)17-19-45-20-18-28-22-38(49-2)39(50-3)23-30(28)24-45/h5-16,21-23,25H,4,17-20,24H2,1-3H3,(H,42,48).

What are the key properties of N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide?

N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide has a molecular weight of 666.78 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide is sourced from PubChem (CID 162661223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).