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

C34H33N3O5 — CID 10076575

IUPACN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2
InChIInChI=1S/C34H33N3O5/c1-40-30-19-22-15-17-37(21-23(22)20-31(30)41-2)16-6-18-42-25-13-11-24(12-14-25)35-34(39)28-9-5-8-27-32(28)36-29-10-4-3-7-26(29)33(27)38/h3-5,7-14,19-20H,6,15-18,21H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyZOTIYZJFSIBQJB-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.78
Rot. Bonds9

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

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10076575) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10076575
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2
InChIInChI=1S/C34H33N3O5/c1-40-30-19-22-15-17-37(21-23(22)20-31(30)41-2)16-6-18-42-25-13-11-24(12-14-25)35-34(39)28-9-5-8-27-32(28)36-29-10-4-3-7-26(29)33(27)38/h3-5,7-14,19-20H,6,15-18,21H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyZOTIYZJFSIBQJB-UHFFFAOYSA-N
XLogP5.78
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10076575) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2.
What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is ZOTIYZJFSIBQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-40-30-19-22-15-17-37(21-23(22)20-31(30)41-2)16-6-18-42-25-13-11-24(12-14-25)35-34(39)28-9-5-8-27-32(28)36-29-10-4-3-7-26(29)33(27)38/h3-5,7-14,19-20H,6,15-18,21H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).