(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C25H26N2O — CID 66987734

IUPAC(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C25H26N2O/c1-4-21-20-14-17(2)16-25(21,22-11-12-24(28)27-23(22)15-20)26-13-7-10-19-9-6-5-8-18(19)3/h4-14,20H,15-16H2,1-3H3,(H,27,28)/b10-7+,21-4+,26-13+/t20-,25+/m0/s1
InChIKeyGHDBXELVLKNUIR-SFBKLEAUSA-N
MW370.50 g/mol
LogP5.13
Rot. Bonds3

About (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 66987734) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID66987734
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C25H26N2O/c1-4-21-20-14-17(2)16-25(21,22-11-12-24(28)27-23(22)15-20)26-13-7-10-19-9-6-5-8-18(19)3/h4-14,20H,15-16H2,1-3H3,(H,27,28)/b10-7+,21-4+,26-13+/t20-,25+/m0/s1
InChIKeyGHDBXELVLKNUIR-SFBKLEAUSA-N
XLogP5.13
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one 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 (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 66987734) is (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1C)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is GHDBXELVLKNUIR-SFBKLEAUSA-N. The full InChI is InChI=1S/C25H26N2O/c1-4-21-20-14-17(2)16-25(21,22-11-12-24(28)27-23(22)15-20)26-13-7-10-19-9-6-5-8-18(19)3/h4-14,20H,15-16H2,1-3H3,(H,27,28)/b10-7+,21-4+,26-13+/t20-,25+/m0/s1.
What are the key properties of (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 370.50 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-13-ethylidene-11-methyl-1-[[(E)-3-(2-methylphenyl)prop-2-enylidene]amino]-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 66987734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).