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

C16H23N3O — CID 114524003

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C16H23N3O/c1-12(16(20)18-8-2-3-9-18)19-10-7-13-5-4-6-15(17)14(13)11-19/h4-6,12H,2-3,7-11,17H2,1H3
InChIKeyQEBOCWHXMOXGDM-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.64
Rot. Bonds2

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

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 114524003) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID114524003
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C16H23N3O/c1-12(16(20)18-8-2-3-9-18)19-10-7-13-5-4-6-15(17)14(13)11-19/h4-6,12H,2-3,7-11,17H2,1H3
InChIKeyQEBOCWHXMOXGDM-UHFFFAOYSA-N
XLogP1.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.64
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-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 114524084
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylpropanamide
CID 61015189
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
2-(3-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522186
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
3-amino-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyridin-2-one
CID 97181081

Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 114524003) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)N1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QEBOCWHXMOXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(16(20)18-8-2-3-9-18)19-10-7-13-5-4-6-15(17)14(13)11-19/h4-6,12H,2-3,7-11,17H2,1H3.
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 273.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).