(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one

C22H26N2O3S — CID 6965996

IUPAC(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCSc1ccc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-14-19(22(26)24-10-12-27-13-11-24)20(15-6-8-16(28-2)9-7-15)21-17(23-14)4-3-5-18(21)25/h6-9,19-20H,3-5,10-13H2,1-2H3/t19?,20-/m0/s1
InChIKeyZSPNVBXVHFGHLF-ANYOKISRSA-N
MW398.53 g/mol
LogP3.45
Rot. Bonds3

About (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one

(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one (PubChem CID 6965996) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one.

Molecular Properties

Compound Name(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
PubChem CID6965996
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCSc1ccc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-14-19(22(26)24-10-12-27-13-11-24)20(15-6-8-16(28-2)9-7-15)21-17(23-14)4-3-5-18(21)25/h6-9,19-20H,3-5,10-13H2,1-2H3/t19?,20-/m0/s1
InChIKeyZSPNVBXVHFGHLF-ANYOKISRSA-N
XLogP3.45
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one with MolForge

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Related Compounds

(4R)-4-(3-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 6965989
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydroquinolin-5-one
CID 7319878
methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6970013
(4R)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6970012
(4S)-4-(4-chlorophenyl)-2-methyl-N-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7449117
cyclopentyl (4S)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959888
(4R)-4-(4-hydroxyphenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7447416
(4R)-N-(4-fluorophenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6981097
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968523
2-phenylethyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967676

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The IUPAC name of (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one (CID 6965996) is (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one.
What is the SMILES notation for (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The canonical SMILES for (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one is CSc1ccc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)N2CCOCC2)cc1.
What is the InChIKey of (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The InChIKey is ZSPNVBXVHFGHLF-ANYOKISRSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-14-19(22(26)24-10-12-27-13-11-24)20(15-6-8-16(28-2)9-7-15)21-17(23-14)4-3-5-18(21)25/h6-9,19-20H,3-5,10-13H2,1-2H3/t19?,20-/m0/s1.
What are the key properties of (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one?
(4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one has a molecular weight of 398.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-4-(4-methylsulfanylphenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-3H-quinolin-5-one is sourced from PubChem (CID 6965996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).