2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone

C20H27NO — CID 90862610

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1
InChIInChI=1S/C20H27NO/c1-14-8-10-15(11-9-14)19(22)12-18-17-7-5-4-6-16(17)13-20(2,3)21-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyQLPWMRHPKIGHHK-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.60
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone (PubChem CID 90862610) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone
PubChem CID90862610
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1
InChIInChI=1S/C20H27NO/c1-14-8-10-15(11-9-14)19(22)12-18-17-7-5-4-6-16(17)13-20(2,3)21-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyQLPWMRHPKIGHHK-UHFFFAOYSA-N
XLogP4.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(1-methylethyl)-, monohydrochloride
CID 3078419
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(phenylmethyl)-, monohydrochloride
CID 3078421
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)hexanamide
CID 2850365
2-(3,3-Dimethyl(3,4-dihydroisoquinolyl))-4-methylpentanamide
CID 5213309
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
(2E)-2-(N-Hydroxyimino)-2-{4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-YL}acetamide
CID 135403980

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone (CID 90862610) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone is CC1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone?
The InChIKey is QLPWMRHPKIGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-14-8-10-15(11-9-14)19(22)12-18-17-7-5-4-6-16(17)13-20(2,3)21-18/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone has a molecular weight of 297.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methylcyclohexyl)ethanone is sourced from PubChem (CID 90862610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).