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

C34H33N3O5 — CID 10099417

IUPACN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2
InChIInChI=1S/C34H33N3O5/c1-40-28-12-6-10-26-32(28)36-31-25(33(26)38)9-5-11-27(31)34(39)35-24-8-4-7-21(17-24)13-15-37-16-14-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyIXDFGPYSAINEGZ-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.56
Rot. Bonds8

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

N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10099417) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
PubChem CID10099417
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC NameN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2
InChIInChI=1S/C34H33N3O5/c1-40-28-12-6-10-26-32(28)36-31-25(33(26)38)9-5-11-27(31)34(39)35-24-8-4-7-21(17-24)13-15-37-16-14-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyIXDFGPYSAINEGZ-UHFFFAOYSA-N
XLogP5.56
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide (CID 10099417) is N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is COc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2.
What is the InChIKey of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is IXDFGPYSAINEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-40-28-12-6-10-26-32(28)36-31-25(33(26)38)9-5-11-27(31)34(39)35-24-8-4-7-21(17-24)13-15-37-16-14-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide?
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10099417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).