cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C25H30N2O6 — CID 3414807

IUPACcyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C25H30N2O6/c1-14-21(24(30)33-16-7-5-4-6-8-16)22(15-9-10-19(28)18(11-15)27(31)32)23-17(26-14)12-25(2,3)13-20(23)29/h9-12,16,22-23,26,28H,4-8,13H2,1-3H3
InChIKeyXMYRXCHMYAJLOH-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.64
Rot. Bonds4

About cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 3414807) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID3414807
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namecyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C25H30N2O6/c1-14-21(24(30)33-16-7-5-4-6-8-16)22(15-9-10-19(28)18(11-15)27(31)32)23-17(26-14)12-25(2,3)13-20(23)29/h9-12,16,22-23,26,28H,4-8,13H2,1-3H3
InChIKeyXMYRXCHMYAJLOH-UHFFFAOYSA-N
XLogP4.64
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.64
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 cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,4a,6-tetrahydroquinolin-5-one
CID 3522934
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
cyclohexyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4048218
(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099518
cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1050525
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3589801
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4233053
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 3414807) is cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is XMYRXCHMYAJLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-14-21(24(30)33-16-7-5-4-6-8-16)22(15-9-10-19(28)18(11-15)27(31)32)23-17(26-14)12-25(2,3)13-20(23)29/h9-12,16,22-23,26,28H,4-8,13H2,1-3H3.
What are the key properties of cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3414807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).