1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone

C20H25NO2 — CID 167279757

IUPAC1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
SMILESCC(=O)C1=C(C(=O)CC2=NC3CCCCCC3C=C2)CCC=C1
InChIInChI=1S/C20H25NO2/c1-14(22)17-8-5-6-9-18(17)20(23)13-16-12-11-15-7-3-2-4-10-19(15)21-16/h5,8,11-12,15,19H,2-4,6-7,9-10,13H2,1H3
InChIKeyHNGPQEZTNNDLFT-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.14
Rot. Bonds4

About 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone

1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone (PubChem CID 167279757) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
PubChem CID167279757
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
SMILESCC(=O)C1=C(C(=O)CC2=NC3CCCCCC3C=C2)CCC=C1
InChIInChI=1S/C20H25NO2/c1-14(22)17-8-5-6-9-18(17)20(23)13-16-12-11-15-7-3-2-4-10-19(15)21-16/h5,8,11-12,15,19H,2-4,6-7,9-10,13H2,1H3
InChIKeyHNGPQEZTNNDLFT-UHFFFAOYSA-N
XLogP4.14
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone 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 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone?
The IUPAC name of 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone (CID 167279757) is 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone?
The canonical SMILES for 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone is CC(=O)C1=C(C(=O)CC2=NC3CCCCCC3C=C2)CCC=C1.
What is the InChIKey of 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone?
The InChIKey is HNGPQEZTNNDLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-14(22)17-8-5-6-9-18(17)20(23)13-16-12-11-15-7-3-2-4-10-19(15)21-16/h5,8,11-12,15,19H,2-4,6-7,9-10,13H2,1H3.
What are the key properties of 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone?
1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone has a molecular weight of 311.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone is sourced from PubChem (CID 167279757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).