cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C29H31NO4 — CID 6968213

About cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968213) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968213
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1C2=C(C[C@H](c3ccccc3)CC2=O)N=C(C)C1C(=O)OC1CCCC1
• InChI: InChI=1S/C29H31NO4/c1-18-26(29(32)34-21-12-6-7-13-21)27(22-14-8-9-15-25(22)33-2)28-23(30-18)16-20(17-24(28)31)19-10-4-3-5-11-19/h3-5,8-11,14-15,20-21,26-27H,6-7,12-13,16-17H2,1-2H3/t20-,26?,27+/m0/s1
• InChIKey: IZCWNAQAMVKTGR-DKXWPYLSSA-N
• XLogP: 5.76
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968213) is cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccccc1[C@H]1C2=C(C[C@H](c3ccccc3)CC2=O)N=C(C)C1C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is IZCWNAQAMVKTGR-DKXWPYLSSA-N. The full InChI is InChI=1S/C29H31NO4/c1-18-26(29(32)34-21-12-6-7-13-21)27(22-14-8-9-15-25(22)33-2)28-23(30-18)16-20(17-24(28)31)19-10-4-3-5-11-19/h3-5,8-11,14-15,20-21,26-27H,6-7,12-13,16-17H2,1-2H3/t20-,26?,27+/m0/s1.

What are the key properties of cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).