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

C27H37NO6 — CID 7089137

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

pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7089137) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7089137
• Molecular Formula: C27H37NO6
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.26
• IUPAC Name: pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C27H37NO6/c1-8-9-10-11-34-26(30)22-16(2)28-18-14-27(3,4)15-19(29)24(18)23(22)17-12-20(31-5)25(33-7)21(13-17)32-6/h12-13,22-23H,8-11,14-15H2,1-7H3/t22?,23-/m1/s1
• InChIKey: BGYUKBTVUBOGDZ-OZAIVSQSSA-N
• XLogP: 5.26
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7089137) is pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

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

The canonical SMILES for pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is BGYUKBTVUBOGDZ-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H37NO6/c1-8-9-10-11-34-26(30)22-16(2)28-18-14-27(3,4)15-19(29)24(18)23(22)17-12-20(31-5)25(33-7)21(13-17)32-6/h12-13,22-23H,8-11,14-15H2,1-7H3/t22?,23-/m1/s1.

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

pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).