(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone

C18H26N2O — CID 107180811

IUPAC(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H26N2O/c1-18(2)10-4-3-7-15(18)17(21)20-11-9-14-13(12-20)6-5-8-16(14)19/h5-6,8,15H,3-4,7,9-12,19H2,1-2H3
InChIKeySUMAKANPKLNABG-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.37
Rot. Bonds1

About (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107180811) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107180811
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H26N2O/c1-18(2)10-4-3-7-15(18)17(21)20-11-9-14-13(12-20)6-5-8-16(14)19/h5-6,8,15H,3-4,7,9-12,19H2,1-2H3
InChIKeySUMAKANPKLNABG-UHFFFAOYSA-N
XLogP3.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107180811) is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)N1CCc2c(N)cccc2C1.
What is the InChIKey of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is SUMAKANPKLNABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)10-4-3-7-15(18)17(21)20-11-9-14-13(12-20)6-5-8-16(14)19/h5-6,8,15H,3-4,7,9-12,19H2,1-2H3.
What are the key properties of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone?
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 286.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).