benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H26N2O7S — CID 92905996

About benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 92905996) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 92905996
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C29H26N2O7S/c1-16-25(29(34)38-15-17-7-4-3-5-8-17)26(19-12-21(31(35)36)28(33)23(14-19)37-2)27-20(30-16)11-18(13-22(27)32)24-9-6-10-39-24/h3-10,12,14,18,26,30,33H,11,13,15H2,1-2H3/t18-,26-/m0/s1
• InChIKey: GMCUHKJVWDYORJ-QYBDOPJKSA-N
• XLogP: 5.48
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 92905996) is benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is GMCUHKJVWDYORJ-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-16-25(29(34)38-15-17-7-4-3-5-8-17)26(19-12-21(31(35)36)28(33)23(14-19)37-2)27-20(30-16)11-18(13-22(27)32)24-9-6-10-39-24/h3-10,12,14,18,26,30,33H,11,13,15H2,1-2H3/t18-,26-/m0/s1.

What are the key properties of benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 92905996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).