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

C37H34N6O7 — CID 136749738

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

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 136749738) has the molecular formula C37H34N6O7 and a molecular weight of 674.71 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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 136749738
• Molecular Formula: C37H34N6O7
• Molecular Weight: 674.71 g/mol
• Exact Mass: 674.25
• IUPAC Name: N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)n2)cc1O
• InChI: InChI=1S/C37H34N6O7/c1-47-32-19-28(38-37(46)35-20-29(44)26-6-4-5-7-31(26)50-35)27(18-30(32)45)36-39-41-43(40-36)25-10-8-22(9-11-25)12-14-42-15-13-23-16-33(48-2)34(49-3)17-24(23)21-42/h4-11,16-20,45H,12-15,21H2,1-3H3,(H,38,46)
• InChIKey: AFNJMIOAQOFBIG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 154.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide (CID 136749738) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-hydroxy-5-methoxyphenyl]-4-oxochromene-2-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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)n2)cc1O.

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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is AFNJMIOAQOFBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O7/c1-47-32-19-28(38-37(46)35-20-29(44)26-6-4-5-7-31(26)50-35)27(18-30(32)45)36-39-41-43(40-36)25-10-8-22(9-11-25)12-14-42-15-13-23-16-33(48-2)34(49-3)17-24(23)21-42/h4-11,16-20,45H,12-15,21H2,1-3H3,(H,38,46).

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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 674.71 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 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-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 136749738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).