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

C38H37N7O5 — CID 11468036

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

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]isoquinoline-1-carboxamide (PubChem CID 11468036) has the molecular formula C38H37N7O5 and a molecular weight of 671.76 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]isoquinoline-1-carboxamide.

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]isoquinoline-1-carboxamide
• PubChem CID: 11468036
• Molecular Formula: C38H37N7O5
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.29
• 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]isoquinoline-1-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4nccc5ccccc45)n3)cc1)CC2
• InChI: InChI=1S/C38H37N7O5/c1-47-32-19-26-15-18-44(23-27(26)20-33(32)48-2)17-14-24-9-11-28(12-10-24)45-42-37(41-43-45)30-21-34(49-3)35(50-4)22-31(30)40-38(46)36-29-8-6-5-7-25(29)13-16-39-36/h5-13,16,19-22H,14-15,17-18,23H2,1-4H3,(H,40,46)
• InChIKey: HGBCEDUBEBOIDJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 125.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]isoquinoline-1-carboxamide?

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]isoquinoline-1-carboxamide (CID 11468036) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]isoquinoline-1-carboxamide.

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]isoquinoline-1-carboxamide?

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]isoquinoline-1-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4nccc5ccccc45)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]isoquinoline-1-carboxamide?

The InChIKey is HGBCEDUBEBOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O5/c1-47-32-19-26-15-18-44(23-27(26)20-33(32)48-2)17-14-24-9-11-28(12-10-24)45-42-37(41-43-45)30-21-34(49-3)35(50-4)22-31(30)40-38(46)36-29-8-6-5-7-25(29)13-16-39-36/h5-13,16,19-22H,14-15,17-18,23H2,1-4H3,(H,40,46).

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]isoquinoline-1-carboxamide?

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]isoquinoline-1-carboxamide has a molecular weight of 671.76 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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]isoquinoline-1-carboxamide is sourced from PubChem (CID 11468036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).