cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30N2O6 — CID 1050525

IUPACcyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H30N2O6/c1-17-26(29(34)37-21-10-6-3-7-11-21)27(19-12-13-24(32)23(15-19)31(35)36)28-22(30-17)14-20(16-25(28)33)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,15,20-21,27,30,32H,3,6-7,10-11,14,16H2,1H3/t20-,27-/m1/s1
InChIKeyRATGILKHGUOGSA-NFQMXDRXSA-N
MW502.57 g/mol
LogP5.54
Rot. Bonds5

About cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1050525) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1050525
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Namecyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H30N2O6/c1-17-26(29(34)37-21-10-6-3-7-11-21)27(19-12-13-24(32)23(15-19)31(35)36)28-22(30-17)14-20(16-25(28)33)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,15,20-21,27,30,32H,3,6-7,10-11,14,16H2,1H3/t20-,27-/m1/s1
InChIKeyRATGILKHGUOGSA-NFQMXDRXSA-N
XLogP5.54
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.54
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

cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863191
cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863207
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclohexyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112826
cyclohexyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1127395
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569
cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51403190
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360375
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclopentyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123344

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RATGILKHGUOGSA-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-17-26(29(34)37-21-10-6-3-7-11-21)27(19-12-13-24(32)23(15-19)31(35)36)28-22(30-17)14-20(16-25(28)33)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,15,20-21,27,30,32H,3,6-7,10-11,14,16H2,1H3/t20-,27-/m1/s1.
What are the key properties of cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S,7R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1050525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).