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

C18H18N2O6 — CID 7714734

IUPACmethyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(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/h3,5-8,11,15-17,21H,4H2,1-2H3/t11-,15?,16-,17-/m0/s1
InChIKeyZTUBKNVWPGGTFT-PWBMHDGVSA-N
MW358.35 g/mol
LogP2.16
Rot. Bonds3

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

methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7714734) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7714734
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(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/h3,5-8,11,15-17,21H,4H2,1-2H3/t11-,15?,16-,17-/m0/s1
InChIKeyZTUBKNVWPGGTFT-PWBMHDGVSA-N
XLogP2.16
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate (CID 7714734) is methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(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 (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZTUBKNVWPGGTFT-PWBMHDGVSA-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/h3,5-8,11,15-17,21H,4H2,1-2H3/t11-,15?,16-,17-/m0/s1.
What are the key properties of methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate?
methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).