3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one

C14H19N3O — CID 114523980

IUPAC3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCc3cccc(N)c3C2)C1=O
InChIInChI=1S/C14H19N3O/c1-16-7-6-13(14(16)18)17-8-5-10-3-2-4-12(15)11(10)9-17/h2-4,13H,5-9,15H2,1H3
InChIKeyHUVCJNSPQLTPGP-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.86
Rot. Bonds1

About 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one

3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one (PubChem CID 114523980) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
PubChem CID114523980
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCc3cccc(N)c3C2)C1=O
InChIInChI=1S/C14H19N3O/c1-16-7-6-13(14(16)18)17-8-5-10-3-2-4-12(15)11(10)9-17/h2-4,13H,5-9,15H2,1H3
InChIKeyHUVCJNSPQLTPGP-UHFFFAOYSA-N
XLogP0.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522543
2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522069
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453
2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522276
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522616
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524044

Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one (CID 114523980) is 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one is CN1CCC(N2CCc3cccc(N)c3C2)C1=O.
What is the InChIKey of 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one?
The InChIKey is HUVCJNSPQLTPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-7-6-13(14(16)18)17-8-5-10-3-2-4-12(15)11(10)9-17/h2-4,13H,5-9,15H2,1H3.
What are the key properties of 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one?
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one has a molecular weight of 245.33 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 114523980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).