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

C38H38N8O5 — CID 163249311

About N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide (PubChem CID 163249311) has the molecular formula C38H38N8O5 and a molecular weight of 686.77 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-dimethoxyphenyl]-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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide
• PubChem CID: 163249311
• Molecular Formula: C38H38N8O5
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.30
• IUPAC Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-imidazol-1-ylbenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2
• InChI: InChI=1S/C38H38N8O5/c1-48-33-19-27-14-17-44(23-28(27)20-34(33)49-2)16-13-25-5-9-30(10-6-25)46-42-37(41-43-46)31-21-35(50-3)36(51-4)22-32(31)40-38(47)26-7-11-29(12-8-26)45-18-15-39-24-45/h5-12,15,18-22,24H,13-14,16-17,23H2,1-4H3,(H,40,47)
• InChIKey: DSUWWKJTWPTXFS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 130.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-dimethoxyphenyl]-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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide (CID 163249311) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-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-dimethoxyphenyl]-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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide?

The InChIKey is DSUWWKJTWPTXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O5/c1-48-33-19-27-14-17-44(23-28(27)20-34(33)49-2)16-13-25-5-9-30(10-6-25)46-42-37(41-43-46)31-21-35(50-3)36(51-4)22-32(31)40-38(47)26-7-11-29(12-8-26)45-18-15-39-24-45/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-dimethoxyphenyl]-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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide has a molecular weight of 686.77 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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-dimethoxyphenyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 163249311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).