N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C33H31N3O5 — CID 19974590

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 19974590) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
• PubChem CID: 19974590
• Molecular Formula: C33H31N3O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2
• InChI: InChI=1S/C33H31N3O5/c1-39-29-18-21-14-15-36(20-22(21)19-30(29)40-2)16-17-41-24-12-10-23(11-13-24)34-33(38)27-8-5-7-26-31(27)35-28-9-4-3-6-25(28)32(26)37/h3-13,18-19H,14-17,20H2,1-2H3,(H,34,38)(H,35,37)
• InChIKey: VZCPHDOTYREWPY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 19974590) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1cc2c(cc1OC)CN(CCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?

The InChIKey is VZCPHDOTYREWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-39-29-18-21-14-15-36(20-22(21)19-30(29)40-2)16-17-41-24-12-10-23(11-13-24)34-33(38)27-8-5-7-26-31(27)35-28-9-4-3-6-25(28)32(26)37/h3-13,18-19H,14-17,20H2,1-2H3,(H,34,38)(H,35,37).

What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 19974590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).