cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30N2O6 — CID 5188206

IUPACcyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H30N2O6/c1-17-26(29(33)37-21-10-3-4-11-21)27(18-8-7-9-20(14-18)31(34)35)28-23(30-17)15-19(16-24(28)32)22-12-5-6-13-25(22)36-2/h5-9,12-14,19,21,27,30H,3-4,10-11,15-16H2,1-2H3
InChIKeyUERXGRMPPPNGCU-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.45
Rot. Bonds6

About cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5188206) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID5188206
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Namecyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H30N2O6/c1-17-26(29(33)37-21-10-3-4-11-21)27(18-8-7-9-20(14-18)31(34)35)28-23(30-17)15-19(16-24(28)32)22-12-5-6-13-25(22)36-2/h5-9,12-14,19,21,27,30H,3-4,10-11,15-16H2,1-2H3
InChIKeyUERXGRMPPPNGCU-UHFFFAOYSA-N
XLogP5.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.45
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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Related Compounds

cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125072
cyclohexyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863191
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
cyclopentyl (4R,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325171
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489317
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559511
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569
(1-methylazetidin-3-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360879
[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361072

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5188206) is cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is UERXGRMPPPNGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-17-26(29(33)37-21-10-3-4-11-21)27(18-8-7-9-20(14-18)31(34)35)28-23(30-17)15-19(16-24(28)32)22-12-5-6-13-25(22)36-2/h5-9,12-14,19,21,27,30H,3-4,10-11,15-16H2,1-2H3.
What are the key properties of cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5188206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).