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

C17H24N2O — CID 5213309

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide
SMILESCC(C)CC(C(N)=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H24N2O/c1-11(2)9-14(16(18)20)15-13-8-6-5-7-12(13)10-17(3,4)19-15/h5-8,11,14H,9-10H2,1-4H3,(H2,18,20)
InChIKeySIQDYWFHJMGTJM-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.96
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide (PubChem CID 5213309) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide
PubChem CID5213309
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide
SMILESCC(C)CC(C(N)=O)C1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C17H24N2O/c1-11(2)9-14(16(18)20)15-13-8-6-5-7-12(13)10-17(3,4)19-15/h5-8,11,14H,9-10H2,1-4H3,(H2,18,20)
InChIKeySIQDYWFHJMGTJM-UHFFFAOYSA-N
XLogP2.96
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
CID 614841
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
Spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
CID 2975233
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-2-[(Z)-hydroxyimino]-acetamide
CID 135449505
6-phenyl-4,5-dihydro-3H-pyridin-2-one
CID 44276862
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
N'-(3,4-dihydro-1(2H)-naphthalenylidene)heptanohydrazide
CID 6009298
Marinopyrazinone A
CID 139584122
3,4-Dihydro-1-isoquinolineacetamide
CID 19269

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide (CID 5213309) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide is CC(C)CC(C(N)=O)C1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide?
The InChIKey is SIQDYWFHJMGTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11(2)9-14(16(18)20)15-13-8-6-5-7-12(13)10-17(3,4)19-15/h5-8,11,14H,9-10H2,1-4H3,(H2,18,20).
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-4-methylpentanamide has a molecular weight of 272.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 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)-4-methylpentanamide is sourced from PubChem (CID 5213309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).