3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C19H26N2O2S — CID 95150881

IUPAC3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCSCC1
InChIInChI=1S/C19H26N2O2S/c1-14(2)11-18(22)21-13-16-6-4-3-5-15(16)12-17(21)19(23)20-7-9-24-10-8-20/h3-6,14,17H,7-13H2,1-2H3/t17-/m0/s1
InChIKeyUCXRFLAYXWLXBF-KRWDZBQOSA-N
MW346.50 g/mol
LogP2.56
Rot. Bonds3

About 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 95150881) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID95150881
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCSCC1
InChIInChI=1S/C19H26N2O2S/c1-14(2)11-18(22)21-13-16-6-4-3-5-15(16)12-17(21)19(23)20-7-9-24-10-8-20/h3-6,14,17H,7-13H2,1-2H3/t17-/m0/s1
InChIKeyUCXRFLAYXWLXBF-KRWDZBQOSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one with MolForge

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Related Compounds

1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 75420582
(3aS,6aR)-2-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683241
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 95150881) is 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCSCC1.
What is the InChIKey of 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is UCXRFLAYXWLXBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-14(2)11-18(22)21-13-16-6-4-3-5-15(16)12-17(21)19(23)20-7-9-24-10-8-20/h3-6,14,17H,7-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 346.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 95150881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).