1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one

C18H27N3O4S — CID 50985339

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one
SMILESCS(=O)(=O)N1CCOC(CNCCC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H27N3O4S/c1-26(23,24)21-10-11-25-17(14-21)12-19-8-6-18(22)20-9-7-15-4-2-3-5-16(15)13-20/h2-5,17,19H,6-14H2,1H3
InChIKeyZMHFGCVBUFOAGZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.21
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one (PubChem CID 50985339) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one
PubChem CID50985339
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one
SMILESCS(=O)(=O)N1CCOC(CNCCC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C18H27N3O4S/c1-26(23,24)21-10-11-25-17(14-21)12-19-8-6-18(22)20-9-7-15-4-2-3-5-16(15)13-20/h2-5,17,19H,6-14H2,1H3
InChIKeyZMHFGCVBUFOAGZ-UHFFFAOYSA-N
XLogP0.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
N-[(2-fluorophenyl)methyl]-2-[(4-methylsulfonylmorpholin-2-yl)methylamino]acetamide
CID 50979216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
3-(benzimidazol-1-yl)-N-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]propanamide
CID 124758885

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one (CID 50985339) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one is CS(=O)(=O)N1CCOC(CNCCC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one?
The InChIKey is ZMHFGCVBUFOAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-26(23,24)21-10-11-25-17(14-21)12-19-8-6-18(22)20-9-7-15-4-2-3-5-16(15)13-20/h2-5,17,19H,6-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methylamino]propan-1-one is sourced from PubChem (CID 50985339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).