pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO4 — CID 38989588

About pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 38989588) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 38989588
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C25H33NO4/c1-6-7-8-12-30-24(28)21-16(2)26-19-14-25(3,4)15-20(27)23(19)22(21)17-10-9-11-18(13-17)29-5/h9-11,13,22,26H,6-8,12,14-15H2,1-5H3/t22-/m1/s1
• InChIKey: CDEVEDPYJSIJBR-JOCHJYFZSA-N
• XLogP: 5.03
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 38989588) is pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1.

What is the InChIKey of pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is CDEVEDPYJSIJBR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-7-8-12-30-24(28)21-16(2)26-19-14-25(3,4)15-20(27)23(19)22(21)17-10-9-11-18(13-17)29-5/h9-11,13,22,26H,6-8,12,14-15H2,1-5H3/t22-/m1/s1.

What are the key properties of pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 38989588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).