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

C31H32N2O — CID 44533062

IUPAC(4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCCN1CC[C@]2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3C[C@H]2C1
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/t24-,31+/m0/s1
InChIKeyUEGULVGUPOVLGQ-QXNWPYRLSA-N
MW448.61 g/mol
LogP6.29
Rot. Bonds4

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

(4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (PubChem CID 44533062) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.

Molecular Properties

Compound Name(4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
PubChem CID44533062
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name(4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCCN1CC[C@]2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3C[C@H]2C1
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/t24-,31+/m0/s1
InChIKeyUEGULVGUPOVLGQ-QXNWPYRLSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The IUPAC name of (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (CID 44533062) is (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.
What is the SMILES notation for (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The canonical SMILES for (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is CCN1CC[C@]2(c3cccc(OC)c3)Cc3nc4ccccc4c(-c4ccccc4)c3C[C@H]2C1.
What is the InChIKey of (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The InChIKey is UEGULVGUPOVLGQ-QXNWPYRLSA-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/t24-,31+/m0/s1.
What are the key properties of (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
(4aS,12aR)-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 (4aS,12aR)-2-ethyl-4a-(3-methoxyphenyl)-11-phenyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is sourced from PubChem (CID 44533062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).