8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C17H23NO — CID 143082201

IUPAC8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCN1CCC2=CC(=O)CCC2(CC2=CC=CCC2)C1
InChIInChI=1S/C17H23NO/c1-18-10-8-15-11-16(19)7-9-17(15,13-18)12-14-5-3-2-4-6-14/h2-3,5,11H,4,6-10,12-13H2,1H3
InChIKeyDKCIYIGRFRYECE-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.26
Rot. Bonds2

About 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 143082201) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID143082201
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCN1CCC2=CC(=O)CCC2(CC2=CC=CCC2)C1
InChIInChI=1S/C17H23NO/c1-18-10-8-15-11-16(19)7-9-17(15,13-18)12-14-5-3-2-4-6-14/h2-3,5,11H,4,6-10,12-13H2,1H3
InChIKeyDKCIYIGRFRYECE-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
[4-(5-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-(5-methylhexyl)piperidin-3-yl]-(2-methylcyclohexa-1,3-dien-1-yl)methanone
CID 145514914
(4aR,10aR)-1-propyl-2,3,4,4a,5,9,10,10a-octahydrobenzo[g]quinolin-6-one
CID 177691951
5,5-Dimethyl-3-(2-piperidinoethyl)cyclohex-2-en-1-one hydrochloride
CID 129748834
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10757734
3-(1-Propyl-piperidin-3-yl)-cyclohex-2-enone
CID 9964524
2-Methyl-1,2,3,4,6,7,8,8a-octahydroisoquinol-6-one
CID 12228900
6-Butyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262498
6-Hexyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262526
2,7,9-Trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one
CID 57275100
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1,8,13(22),15,17-pentaen-12-one
CID 68120898
4-Prop-2-enyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one
CID 70192417

Frequently Asked Questions

What is the IUPAC name of 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 143082201) is 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is CN1CCC2=CC(=O)CCC2(CC2=CC=CCC2)C1.
What is the InChIKey of 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is DKCIYIGRFRYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-18-10-8-15-11-16(19)7-9-17(15,13-18)12-14-5-3-2-4-6-14/h2-3,5,11H,4,6-10,12-13H2,1H3.
What are the key properties of 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 257.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 143082201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).