6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid

C37H36N4O7 — CID 172782919

About 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid

6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid (PubChem CID 172782919) has the molecular formula C37H36N4O7 and a molecular weight of 648.72 g/mol. Its IUPAC name is 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
• PubChem CID: 172782919
• Molecular Formula: C37H36N4O7
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.26
• IUPAC Name: 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4c(cc3N)OCO4)cc1)CC2.O=C(O)c1cnc2ccccc2c1
• InChI: InChI=1S/C27H29N3O5.C10H7NO2/c1-32-23-11-18-8-10-30(15-19(18)12-24(23)33-2)9-7-17-3-5-20(6-4-17)29-27(31)21-13-25-26(14-22(21)28)35-16-34-25;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h3-6,11-14H,7-10,15-16,28H2,1-2H3,(H,29,31);1-6H,(H,12,13)
• InChIKey: OMSATIHMJALVFI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 145.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid?

The IUPAC name of 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid (CID 172782919) is 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid.

What is the SMILES notation for 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid?

The canonical SMILES for 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4c(cc3N)OCO4)cc1)CC2.O=C(O)c1cnc2ccccc2c1.

What is the InChIKey of 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid?

The InChIKey is OMSATIHMJALVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C10H7NO2/c1-32-23-11-18-8-10-30(15-19(18)12-24(23)33-2)9-7-17-3-5-20(6-4-17)29-27(31)21-13-25-26(14-22(21)28)35-16-34-25;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h3-6,11-14H,7-10,15-16,28H2,1-2H3,(H,29,31);1-6H,(H,12,13).

What are the key properties of 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid?

6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid has a molecular weight of 648.72 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid is sourced from PubChem (CID 172782919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).