N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

C32H31N3O4 — CID 10369441

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O4/c1-35(20-22-13-16-28(38-2)29(19-22)39-3)18-17-21-11-14-23(15-12-21)33-32(37)26-9-6-8-25-30(26)34-27-10-5-4-7-24(27)31(25)36/h4-16,19H,17-18,20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyFPMXYOPUARQMFH-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.63
Rot. Bonds9

About N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10369441) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10369441
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O4/c1-35(20-22-13-16-28(38-2)29(19-22)39-3)18-17-21-11-14-23(15-12-21)33-32(37)26-9-6-8-25-30(26)34-27-10-5-4-7-24(27)31(25)36/h4-16,19H,17-18,20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyFPMXYOPUARQMFH-UHFFFAOYSA-N
XLogP5.63
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10369441) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is FPMXYOPUARQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-35(20-22-13-16-28(38-2)29(19-22)39-3)18-17-21-11-14-23(15-12-21)33-32(37)26-9-6-8-25-30(26)34-27-10-5-4-7-24(27)31(25)36/h4-16,19H,17-18,20H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10369441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).