methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H30N2O6 — CID 51529320

About methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51529320) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 51529320
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H30N2O6/c1-16-6-8-18(9-7-16)15-36-23-11-10-19(12-21(23)30(33)34)25-24(27(32)35-5)17(2)29-20-13-28(3,4)14-22(31)26(20)25/h6-12,25,29H,13-15H2,1-5H3/t25-/m1/s1
• InChIKey: XFOLZUDWTFIFFS-RUZDIDTESA-N
• XLogP: 5.26
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51529320) is methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is XFOLZUDWTFIFFS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O6/c1-16-6-8-18(9-7-16)15-36-23-11-10-19(12-21(23)30(33)34)25-24(27(32)35-5)17(2)29-20-13-28(3,4)14-22(31)26(20)25/h6-12,25,29H,13-15H2,1-5H3/t25-/m1/s1.

What are the key properties of methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51529320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).