4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one

C23H27N3O6 — CID 3522934

IUPAC4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C23H27N3O6/c1-13-19(22(29)25-6-8-32-9-7-25)20(14-4-5-17(27)16(10-14)26(30)31)21-15(24-13)11-23(2,3)12-18(21)28/h4-5,10-11,20-21,24,27H,6-9,12H2,1-3H3
InChIKeyKWQXORPIZXHOOL-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.62
Rot. Bonds3

About 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one

4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one (PubChem CID 3522934) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
PubChem CID3522934
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C23H27N3O6/c1-13-19(22(29)25-6-8-32-9-7-25)20(14-4-5-17(27)16(10-14)26(30)31)21-15(24-13)11-23(2,3)12-18(21)28/h4-5,10-11,20-21,24,27H,6-9,12H2,1-3H3
InChIKeyKWQXORPIZXHOOL-UHFFFAOYSA-N
XLogP2.62
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3414807
(4R)-6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720780
6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4076839
2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3464798
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3589801
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
CID 5140147
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one?
The IUPAC name of 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one (CID 3522934) is 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one?
The canonical SMILES for 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one?
The InChIKey is KWQXORPIZXHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-13-19(22(29)25-6-8-32-9-7-25)20(14-4-5-17(27)16(10-14)26(30)31)21-15(24-13)11-23(2,3)12-18(21)28/h4-5,10-11,20-21,24,27H,6-9,12H2,1-3H3.
What are the key properties of 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one?
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one has a molecular weight of 441.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one is sourced from PubChem (CID 3522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).