N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide

C38H38N8O3 — CID 164964947

About N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide (PubChem CID 164964947) has the molecular formula C38H38N8O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide
• PubChem CID: 164964947
• Molecular Formula: C38H38N8O3
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.31
• IUPAC Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(C)c(C)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2
• InChI: InChI=1S/C38H38N8O3/c1-25-19-33(34(20-26(25)2)40-38(47)28-7-11-31(12-8-28)45-18-15-39-24-45)37-41-43-46(42-37)32-9-5-27(6-10-32)13-16-44-17-14-29-21-35(48-3)36(49-4)22-30(29)23-44/h5-12,15,18-22,24H,13-14,16-17,23H2,1-4H3,(H,40,47)
• InChIKey: CIUOVCHZEQMUAT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide?

The IUPAC name of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide (CID 164964947) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide.

What is the SMILES notation for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide?

The canonical SMILES for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(C)c(C)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2.

What is the InChIKey of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide?

The InChIKey is CIUOVCHZEQMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O3/c1-25-19-33(34(20-26(25)2)40-38(47)28-7-11-31(12-8-28)45-18-15-39-24-45)37-41-43-46(42-37)32-9-5-27(6-10-32)13-16-44-17-14-29-21-35(48-3)36(49-4)22-30(29)23-44/h5-12,15,18-22,24H,13-14,16-17,23H2,1-4H3,(H,40,47).

What are the key properties of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide?

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide has a molecular weight of 654.78 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 164964947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).