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

C32H31N3O5 — CID 10052927

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O5/c1-35(20-21-11-16-28(38-2)29(19-21)39-3)17-18-40-23-14-12-22(13-15-23)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)
InChIKeyBJRLHOPOAYFBCU-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.46
Rot. Bonds10

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

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10052927) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10052927
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C32H31N3O5/c1-35(20-21-11-16-28(38-2)29(19-21)39-3)17-18-40-23-14-12-22(13-15-23)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)
InChIKeyBJRLHOPOAYFBCU-UHFFFAOYSA-N
XLogP5.46
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.46
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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Related Compounds

Elacridar
CID 119373
Elacridar Hydrochloride
CID 170320
2-benzamido-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 15511439
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methylbenzoyl)amino]benzamide
CID 22004473
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 9984748
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-4-oxo-2-phenyl-1H-quinoline-8-carboxamide
CID 9985346
N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10007007
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-methyl-9-oxo-10H-acridine-4-carboxamide
CID 10007709
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methoxyphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 10008455
N-[4-[(E)-4-[(3,4-dimethoxyphenyl)methyl-methylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10030388
5-amino-N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 10030800

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10052927) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is BJRLHOPOAYFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-35(20-21-11-16-28(38-2)29(19-21)39-3)17-18-40-23-14-12-22(13-15-23)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]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10052927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).