pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C24H30N2O5 — CID 90753838

About pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 90753838) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 90753838
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H30N2O5/c1-5-6-7-12-31-23(28)20-15(2)25-18-13-24(3,4)14-19(27)22(18)21(20)16-8-10-17(11-9-16)26(29)30/h8-11,21-22H,5-7,12-14H2,1-4H3
• InChIKey: KHMZKILCESOWJV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 90753838) is pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is KHMZKILCESOWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-6-7-12-31-23(28)20-15(2)25-18-13-24(3,4)14-19(27)22(18)21(20)16-8-10-17(11-9-16)26(29)30/h8-11,21-22H,5-7,12-14H2,1-4H3.

What are the key properties of pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 90753838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).