2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone

C17H25N3O — CID 114523924

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H25N3O/c1-13-5-2-3-9-20(13)17(21)12-19-10-8-14-6-4-7-16(18)15(14)11-19/h4,6-7,13H,2-3,5,8-12,18H2,1H3
InChIKeyUNRPRDDPKSPEGW-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.03
Rot. Bonds2

About 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 114523924) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID114523924
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H25N3O/c1-13-5-2-3-9-20(13)17(21)12-19-10-8-14-6-4-7-16(18)15(14)11-19/h4,6-7,13H,2-3,5,8-12,18H2,1H3
InChIKeyUNRPRDDPKSPEGW-UHFFFAOYSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.03
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-butylacetamide
CID 114524122
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 114524257
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 79410340
5-amino-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
CID 62815109
4-[[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 55566365
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
2-(4-aminopiperidin-1-yl)-1-(2-methylazepan-1-yl)ethanone
CID 79328192
N-(2,6-dimethylphenyl)-2-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 51632067
ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 114524193
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 114524115

Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone (CID 114523924) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CN1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is UNRPRDDPKSPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13-5-2-3-9-20(13)17(21)12-19-10-8-14-6-4-7-16(18)15(14)11-19/h4,6-7,13H,2-3,5,8-12,18H2,1H3.
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 2.03, 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-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 114523924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).