methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate

C18H18N2O6 — CID 125459098

IUPACmethyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-9-15(18(23)26-2)16(17-11(19-9)4-3-5-14(17)22)10-6-7-13(21)12(8-10)20(24)25/h3,5-8,11,16-17,19,21H,4H2,1-2H3/t11-,16+,17+/m1/s1
InChIKeyWBQZTNXTTZOSLT-NVGVWMPQSA-N
MW358.35 g/mol
LogP1.95
Rot. Bonds3

About methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 125459098) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID125459098
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-9-15(18(23)26-2)16(17-11(19-9)4-3-5-14(17)22)10-6-7-13(21)12(8-10)20(24)25/h3,5-8,11,16-17,19,21H,4H2,1-2H3/t11-,16+,17+/m1/s1
InChIKeyWBQZTNXTTZOSLT-NVGVWMPQSA-N
XLogP1.95
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.95
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'}

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Related Compounds

2-methoxyethyl (4S,4aR,8aR)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate
CID 125459096
methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate
CID 7714734
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842939
4-cyclopropyl-2-nitrophenol
CID 12608020
cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3414807
methyl 6-methyl-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625482
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
4-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
methyl 3-(3-ethoxypropyl)-6-(4-hydroxy-3-nitrophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033606
cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate (CID 125459098) is methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WBQZTNXTTZOSLT-NVGVWMPQSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-9-15(18(23)26-2)16(17-11(19-9)4-3-5-14(17)22)10-6-7-13(21)12(8-10)20(24)25/h3,5-8,11,16-17,19,21H,4H2,1-2H3/t11-,16+,17+/m1/s1.
What are the key properties of methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,8aR)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 125459098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).