cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31NO4 — CID 1037378

About cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1037378) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1037378
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
• InChI: InChI=1S/C29H31NO4/c1-18-26(29(32)34-22-12-6-7-13-22)27(20-11-8-14-23(15-20)33-2)28-24(30-18)16-21(17-25(28)31)19-9-4-3-5-10-19/h3-5,8-11,14-15,21-22,27,30H,6-7,12-13,16-17H2,1-2H3/t21-,27+/m0/s1
• InChIKey: DNUKFLKWOCQEEK-KDYSTLNUSA-N
• XLogP: 5.54
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• 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	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1037378) is cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1.

What is the InChIKey of cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is DNUKFLKWOCQEEK-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H31NO4/c1-18-26(29(32)34-22-12-6-7-13-22)27(20-11-8-14-23(15-20)33-2)28-24(30-18)16-21(17-25(28)31)19-9-4-3-5-10-19/h3-5,8-11,14-15,21-22,27,30H,6-7,12-13,16-17H2,1-2H3/t21-,27+/m0/s1.

What are the key properties of cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1037378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).