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

C25H30BrNO3 — CID 7073440

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

cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7073440) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7073440
• Molecular Formula: C25H30BrNO3
• Molecular Weight: 472.42 g/mol
• Exact Mass: 471.14
• IUPAC Name: cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Br)cc2)C1C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H30BrNO3/c1-15-21(24(29)30-18-7-5-4-6-8-18)22(16-9-11-17(26)12-10-16)23-19(27-15)13-25(2,3)14-20(23)28/h9-12,18,21-22H,4-8,13-14H2,1-3H3/t21?,22-/m1/s1
• InChIKey: GONFWYDACGFFNJ-FOIFJWKZSA-N
• XLogP: 6.14
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7073440) is cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Br)cc2)C1C(=O)OC1CCCCC1.

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

The InChIKey is GONFWYDACGFFNJ-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H30BrNO3/c1-15-21(24(29)30-18-7-5-4-6-8-18)22(16-9-11-17(26)12-10-16)23-19(27-15)13-25(2,3)14-20(23)28/h9-12,18,21-22H,4-8,13-14H2,1-3H3/t21?,22-/m1/s1.

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

cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 472.42 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7073440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).