2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

C31H32N2O — CID 45481197

IUPAC2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCCN1CCC2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3CC2C1
InChIInChI=1S/C31H32N2O/c1-3-33-17-16-31(23-12-9-13-25(18-23)34-2)20-29-27(19-24(31)21-33)30(22-10-5-4-6-11-22)26-14-7-8-15-28(26)32-29/h4-15,18,24H,3,16-17,19-21H2,1-2H3
InChIKeyUEGULVGUPOVLGQ-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.29
Rot. Bonds4

About 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (PubChem CID 45481197) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.

Molecular Properties

Compound Name2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
PubChem CID45481197
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCCN1CCC2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3CC2C1
InChIInChI=1S/C31H32N2O/c1-3-33-17-16-31(23-12-9-13-25(18-23)34-2)20-29-27(19-24(31)21-33)30(22-10-5-4-6-11-22)26-14-7-8-15-28(26)32-29/h4-15,18,24H,3,16-17,19-21H2,1-2H3
InChIKeyUEGULVGUPOVLGQ-UHFFFAOYSA-N
XLogP6.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine 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 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The IUPAC name of 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (CID 45481197) is 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.
What is the SMILES notation for 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The canonical SMILES for 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is CCN1CCC2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3CC2C1.
What is the InChIKey of 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The InChIKey is UEGULVGUPOVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O/c1-3-33-17-16-31(23-12-9-13-25(18-23)34-2)20-29-27(19-24(31)21-33)30(22-10-5-4-6-11-22)26-14-7-8-15-28(26)32-29/h4-15,18,24H,3,16-17,19-21H2,1-2H3.
What are the key properties of 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine has a molecular weight of 448.61 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is sourced from PubChem (CID 45481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).