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

C20H28N2O3 — CID 95142055

IUPAC3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)10-19(23)22-13-17-7-5-4-6-16(17)11-18(22)20(24)21-8-9-25-15(3)12-21/h4-7,14-15,18H,8-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyVZEXKZUQKDERFY-CRAIPNDOSA-N
MW344.46 g/mol
LogP2.23
Rot. Bonds3

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

3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 95142055) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID95142055
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)10-19(23)22-13-17-7-5-4-6-16(17)11-18(22)20(24)21-8-9-25-15(3)12-21/h4-7,14-15,18H,8-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyVZEXKZUQKDERFY-CRAIPNDOSA-N
XLogP2.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95284341
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
N-(3-amino-4-methylpentyl)-N-methyl-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119661467
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112625
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 95142055) is 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@H](C)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is VZEXKZUQKDERFY-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)10-19(23)22-13-17-7-5-4-6-16(17)11-18(22)20(24)21-8-9-25-15(3)12-21/h4-7,14-15,18H,8-13H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 95142055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).