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

C22H25N3O5 — CID 3464798

IUPAC2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H25N3O5/c1-13-6-7-15(12-17(13)25(28)29)20-19(22(27)24-8-10-30-11-9-24)14(2)23-16-4-3-5-18(26)21(16)20/h6-7,12,20,23H,3-5,8-11H2,1-2H3
InChIKeyQQNPKADHMMJIPE-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.73
Rot. Bonds3

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

2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 3464798) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID3464798
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H25N3O5/c1-13-6-7-15(12-17(13)25(28)29)20-19(22(27)24-8-10-30-11-9-24)14(2)23-16-4-3-5-18(26)21(16)20/h6-7,12,20,23H,3-5,8-11H2,1-2H3
InChIKeyQQNPKADHMMJIPE-UHFFFAOYSA-N
XLogP2.73
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 51405432
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
(4S)-4-(3-chlorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094504
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704
(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094529
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
CID 2943565
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848355
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
CID 3522934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 3464798) is 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is QQNPKADHMMJIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13-6-7-15(12-17(13)25(28)29)20-19(22(27)24-8-10-30-11-9-24)14(2)23-16-4-3-5-18(26)21(16)20/h6-7,12,20,23H,3-5,8-11H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 411.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 3464798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).