(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C23H27N3O4 — CID 51405432

IUPAC(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H27N3O4/c1-14-9-10-16(13-18(14)26(29)30)21-20(23(28)25-11-4-3-5-12-25)15(2)24-17-7-6-8-19(27)22(17)21/h9-10,13,21,24H,3-8,11-12H2,1-2H3/t21-/m1/s1
InChIKeyDLKBLTSGAPGIEO-OAQYLSRUSA-N
MW409.49 g/mol
LogP3.88
Rot. Bonds3

About (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 51405432) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID51405432
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H27N3O4/c1-14-9-10-16(13-18(14)26(29)30)21-20(23(28)25-11-4-3-5-12-25)15(2)24-17-7-6-8-19(27)22(17)21/h9-10,13,21,24H,3-8,11-12H2,1-2H3/t21-/m1/s1
InChIKeyDLKBLTSGAPGIEO-OAQYLSRUSA-N
XLogP3.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3464798
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
CID 2943565
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
4-(4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3158421
(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094541
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
(4S)-4-(3-chlorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094504
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 3799038
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2917369

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 51405432) is (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is DLKBLTSGAPGIEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-9-10-16(13-18(14)26(29)30)21-20(23(28)25-11-4-3-5-12-25)15(2)24-17-7-6-8-19(27)22(17)21/h9-10,13,21,24H,3-8,11-12H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 409.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 51405432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).