2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one

C16H21NO — CID 57275100

IUPAC2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one
SMILESCC1=CC(C)=C2C(=O)CC3CCN(C)CC3=C2C1
InChIInChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6,12H,4-5,7-9H2,1-3H3
InChIKeyCXHUUBIMZXQSRL-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.87
Rot. Bonds

About 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one

2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one (PubChem CID 57275100) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one.

Molecular Properties

Compound Name2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one
PubChem CID57275100
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one
SMILESCC1=CC(C)=C2C(=O)CC3CCN(C)CC3=C2C1
InChIInChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6,12H,4-5,7-9H2,1-3H3
InChIKeyCXHUUBIMZXQSRL-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one with MolForge

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Related Compounds

1-Propyl-2,3,4,4a,5,7,8,9,10,10a-decahydrobenzo[g]quinolin-6-one
CID 22245834
(4aR,10aR)-2,3,4,4a,5,7,8,9,10,10a-Decahydro-1-propylbenzo[g]quinolin-6(1H)-one
CID 9813631
(4aS,10aS)-1-propyl-1,2,3,4,4a,5,8,9,10,10a-decahydrobenzo[g]quinolin-6(7H)-one
CID 20613675
(4-Fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 71129958
[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
1-(4,5-Dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
CID 163452091
(4aR,10aR)-1-propyl-2,3,4,4a,5,9,10,10a-octahydrobenzo[g]quinolin-6-one
CID 177691951
5,6,7,8,9,9a-Hexahydro-2-(piperidinomethyl)-1H-benzocyclohepten-1-one
CID 24834900
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10757734
(4aS,10aR)-1-propyl-2,3,4,4a,5,7,8,9,10,10a-decahydrobenzo[g]quinolin-6-one
CID 9899664
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

Frequently Asked Questions

What is the IUPAC name of 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one?
The IUPAC name of 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one (CID 57275100) is 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one.
What is the SMILES notation for 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one?
The canonical SMILES for 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one is CC1=CC(C)=C2C(=O)CC3CCN(C)CC3=C2C1.
What is the InChIKey of 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one?
The InChIKey is CXHUUBIMZXQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6,12H,4-5,7-9H2,1-3H3.
What are the key properties of 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one?
2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one has a molecular weight of 243.35 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9-trimethyl-1,3,4,4a,5,10-hexahydrobenzo[h]isoquinolin-6-one is sourced from PubChem (CID 57275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).