N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C33H32FN3O4 — CID 10257071

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-20-17-21(15-16-37(2)19-22-12-14-28(40-3)29(18-22)41-4)11-13-27(20)35-33(39)25-9-5-7-23-30(25)36-31-24(32(23)38)8-6-10-26(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyWZIBESPOAKAGFO-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.07
Rot. Bonds9

About N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10257071) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID10257071
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-20-17-21(15-16-37(2)19-22-12-14-28(40-3)29(18-22)41-4)11-13-27(20)35-33(39)25-9-5-7-23-30(25)36-31-24(32(23)38)8-6-10-26(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyWZIBESPOAKAGFO-UHFFFAOYSA-N
XLogP6.07
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 10257071) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is WZIBESPOAKAGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-20-17-21(15-16-37(2)19-22-12-14-28(40-3)29(18-22)41-4)11-13-27(20)35-33(39)25-9-5-7-23-30(25)36-31-24(32(23)38)8-6-10-26(31)34/h5-14,17-18H,15-16,19H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 6.07, 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]-2-methylphenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10257071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).