2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride

C18H27ClN2O — CID 2853486

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride
SMILESCC(C)CCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-12(2)9-10-15(17(19)21)16-14-8-6-5-7-13(14)11-18(3,4)20-16;/h5-8,12,15H,9-11H2,1-4H3,(H2,19,21);1H
InChIKeyFEIYVYUYKUPGGS-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.77
Rot. Bonds5

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride (PubChem CID 2853486) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride
PubChem CID2853486
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride
SMILESCC(C)CCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-12(2)9-10-15(17(19)21)16-14-8-6-5-7-13(14)11-18(3,4)20-16;/h5-8,12,15H,9-11H2,1-4H3,(H2,19,21);1H
InChIKeyFEIYVYUYKUPGGS-UHFFFAOYSA-N
XLogP3.77
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-2-[(Z)-hydroxyimino]-acetamide
CID 135449505
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
Marinopyrazinone A
CID 139584122
3,4-Dihydro-1-isoquinolineacetamide
CID 19269
Cambridge id 5795316
CID 2869185
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
3,4-Dihydro-1-isoquinolineacetamide hydrochloride
CID 18987007
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)hexanamide
CID 2850365

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride (CID 2853486) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride is CC(C)CCC(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride?
The InChIKey is FEIYVYUYKUPGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-12(2)9-10-15(17(19)21)16-14-8-6-5-7-13(14)11-18(3,4)20-16;/h5-8,12,15H,9-11H2,1-4H3,(H2,19,21);1H.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 3.77, 5 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)-5-methylhexanamide;hydrochloride is sourced from PubChem (CID 2853486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).