N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride

C34H34ClN3O5 — CID 101043823

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride (PubChem CID 101043823) has the molecular formula C34H34ClN3O5 and a molecular weight of 600.12 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride
• PubChem CID: 101043823
• Molecular Formula: C34H34ClN3O5
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4c(=O)c5cccc(OC)c5[nH]c4c3)cc1)CC2.Cl
• InChI: InChI=1S/C34H33N3O5.ClH/c1-40-29-6-4-5-27-32(29)36-28-17-23(9-12-26(28)33(27)38)34(39)35-25-10-7-21(8-11-25)13-15-37-16-14-22-18-30(41-2)31(42-3)19-24(22)20-37;/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38);1H
• InChIKey: XXBNJTHAAWGIEN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	5.98
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)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride (CID 101043823) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4c(=O)c5cccc(OC)c5[nH]c4c3)cc1)CC2.Cl.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride?

The InChIKey is XXBNJTHAAWGIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5.ClH/c1-40-29-6-4-5-27-32(29)36-28-17-23(9-12-26(28)33(27)38)34(39)35-25-10-7-21(8-11-25)13-15-37-16-14-22-18-30(41-2)31(42-3)19-24(22)20-37;/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38);1H.

What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride has a molecular weight of 600.12 g/mol, XLogP of 5.98, 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)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 101043823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).