1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C18H26N2O2 — CID 118351453

IUPAC1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C(=O)C1Cc2ccc(N)cc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C18H26N2O2/c1-11(2)16(21)15-9-12-6-7-14(19)8-13(12)10-20(15)17(22)18(3,4)5/h6-8,11,15H,9-10,19H2,1-5H3
InChIKeySNEKNYVLTHPTEW-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.79
Rot. Bonds2

About 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 118351453) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID118351453
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)C(=O)C1Cc2ccc(N)cc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C18H26N2O2/c1-11(2)16(21)15-9-12-6-7-14(19)8-13(12)10-20(15)17(22)18(3,4)5/h6-8,11,15H,9-10,19H2,1-5H3
InChIKeySNEKNYVLTHPTEW-UHFFFAOYSA-N
XLogP2.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 118351453) is 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is CC(C)C(=O)C1Cc2ccc(N)cc2CN1C(=O)C(C)(C)C.
What is the InChIKey of 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SNEKNYVLTHPTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-11(2)16(21)15-9-12-6-7-14(19)8-13(12)10-20(15)17(22)18(3,4)5/h6-8,11,15H,9-10,19H2,1-5H3.
What are the key properties of 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118351453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).