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

C38H37N7O5S — CID 11216222

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

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 11216222) has the molecular formula C38H37N7O5S and a molecular weight of 703.83 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
• PubChem CID: 11216222
• Molecular Formula: C38H37N7O5S
• Molecular Weight: 703.83 g/mol
• Exact Mass: 703.26
• IUPAC Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CCSc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)n3)cc1)CC2
• InChI: InChI=1S/C38H37N7O5S/c1-47-33-18-24-13-14-44(23-27(24)19-34(33)48-2)15-16-51-29-11-9-28(10-12-29)45-42-37(41-43-45)30-20-35(49-3)36(50-4)21-32(30)40-38(46)26-17-25-7-5-6-8-31(25)39-22-26/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,46)
• InChIKey: WALGRLNQRACGEK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 125.75 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	703.83
LogP ≤ 5	6.31
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)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?

The IUPAC name of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 11216222) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

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

The canonical SMILES for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCSc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)n3)cc1)CC2.

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

The InChIKey is WALGRLNQRACGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O5S/c1-47-33-18-24-13-14-44(23-27(24)19-34(33)48-2)15-16-51-29-11-9-28(10-12-29)45-42-37(41-43-45)30-20-35(49-3)36(50-4)21-32(30)40-38(46)26-17-25-7-5-6-8-31(25)39-22-26/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,46).

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

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 703.83 g/mol, XLogP of 6.31, 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)ethylsulfanyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 11216222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).