(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene

C23H41NO2 — CID 142439924

IUPAC(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene
SMILESC=C.CC/C(OC)=C(\C=C1/CCCCN2CC(CC(C)C)CCC12)OC
InChIInChI=1S/C21H37NO2.C2H4/c1-6-20(23-4)21(24-5)14-18-9-7-8-12-22-15-17(13-16(2)3)10-11-19(18)22;1-2/h14,16-17,19H,6-13,15H2,1-5H3;1-2H2/b18-14+,21-20-;
InChIKeyDMJIJZGTPKWVSB-BCBLVHOQSA-N
MW363.59 g/mol
LogP5.94
Rot. Bonds6

About (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene

(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene (PubChem CID 142439924) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene.

Molecular Properties

Compound Name(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene
PubChem CID142439924
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene
SMILESC=C.CC/C(OC)=C(\C=C1/CCCCN2CC(CC(C)C)CCC12)OC
InChIInChI=1S/C21H37NO2.C2H4/c1-6-20(23-4)21(24-5)14-18-9-7-8-12-22-15-17(13-16(2)3)10-11-19(18)22;1-2/h14,16-17,19H,6-13,15H2,1-5H3;1-2H2/b18-14+,21-20-;
InChIKeyDMJIJZGTPKWVSB-BCBLVHOQSA-N
XLogP5.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene 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 (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene?
The IUPAC name of (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene (CID 142439924) is (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene.
What is the SMILES notation for (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene?
The canonical SMILES for (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene is C=C.CC/C(OC)=C(\C=C1/CCCCN2CC(CC(C)C)CCC12)OC.
What is the InChIKey of (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene?
The InChIKey is DMJIJZGTPKWVSB-BCBLVHOQSA-N. The full InChI is InChI=1S/C21H37NO2.C2H4/c1-6-20(23-4)21(24-5)14-18-9-7-8-12-22-15-17(13-16(2)3)10-11-19(18)22;1-2/h14,16-17,19H,6-13,15H2,1-5H3;1-2H2/b18-14+,21-20-;.
What are the key properties of (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene?
(10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene has a molecular weight of 363.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(Z)-2,3-dimethoxypent-2-enylidene]-3-(2-methylpropyl)-2,3,4,6,7,8,9,10a-octahydro-1H-pyrido[1,2-a]azepine;ethene is sourced from PubChem (CID 142439924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).