[(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H32N2O7 — CID 94854836

About [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94854836) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 94854836
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H32N2O7/c1-3-37-23-12-8-19(9-13-23)21-15-25-29(26(33)16-21)28(20-6-10-22(11-7-20)32(35)36)27(18(2)31-25)30(34)39-17-24-5-4-14-38-24/h6-13,21,24,28,31H,3-5,14-17H2,1-2H3/t21-,24+,28-/m1/s1
• InChIKey: CXMQPDCTRXYJQU-RASJMTDNSA-N
• XLogP: 5.08
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94854836) is [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is CXMQPDCTRXYJQU-RASJMTDNSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-3-37-23-12-8-19(9-13-23)21-15-25-29(26(33)16-21)28(20-6-10-22(11-7-20)32(35)36)27(18(2)31-25)30(34)39-17-24-5-4-14-38-24/h6-13,21,24,28,31H,3-5,14-17H2,1-2H3/t21-,24+,28-/m1/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4S,7R)-7-(4-ethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94854836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).