butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H34N2O7 — CID 98122778

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

butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122778) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122778
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34N2O7/c1-6-7-12-39-30(34)27-18(3)31-22-13-21(19-10-11-25(37-4)26(16-19)38-5)15-24(33)29(22)28(27)20-9-8-17(2)23(14-20)32(35)36/h8-11,14,16,21,28,31H,6-7,12-13,15H2,1-5H3/t21-,28+/m1/s1
• InChIKey: LZWJFUJVCTZTNX-PIKZIKFNSA-N
• XLogP: 5.63
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122778) is butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is LZWJFUJVCTZTNX-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-6-7-12-39-30(34)27-18(3)31-22-13-21(19-10-11-25(37-4)26(16-19)38-5)15-24(33)29(22)28(27)20-9-8-17(2)23(14-20)32(35)36/h8-11,14,16,21,28,31H,6-7,12-13,15H2,1-5H3/t21-,28+/m1/s1.

What are the key properties of butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).