2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide

C19H26N2O — CID 2928659

IUPAC2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide
SMILESCCCC(C(N)=O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C19H26N2O/c1-2-8-16(18(20)22)17-15-10-5-4-9-14(15)13-19(21-17)11-6-3-7-12-19/h4-5,9-10,16H,2-3,6-8,11-13H2,1H3,(H2,20,22)
InChIKeyQMCLDAYMXJVDHJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.64
Rot. Bonds4

About 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide

2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide (PubChem CID 2928659) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide.

Molecular Properties

Compound Name2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide
PubChem CID2928659
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide
SMILESCCCC(C(N)=O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C19H26N2O/c1-2-8-16(18(20)22)17-15-10-5-4-9-14(15)13-19(21-17)11-6-3-7-12-19/h4-5,9-10,16H,2-3,6-8,11-13H2,1H3,(H2,20,22)
InChIKeyQMCLDAYMXJVDHJ-UHFFFAOYSA-N
XLogP3.64
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.64
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
(4R)-3-(4-cyclohexylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576741
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
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
3,4-Dihydro-1-isoquinolineacetamide
CID 19269
Cambridge id 5795316
CID 2869185
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009

Frequently Asked Questions

What is the IUPAC name of 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide?
The IUPAC name of 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide (CID 2928659) is 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide.
What is the SMILES notation for 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide?
The canonical SMILES for 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide is CCCC(C(N)=O)C1=NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide?
The InChIKey is QMCLDAYMXJVDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-2-8-16(18(20)22)17-15-10-5-4-9-14(15)13-19(21-17)11-6-3-7-12-19/h4-5,9-10,16H,2-3,6-8,11-13H2,1H3,(H2,20,22).
What are the key properties of 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide?
2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide has a molecular weight of 298.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylpentanamide is sourced from PubChem (CID 2928659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).