cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H36N2O4 — CID 177361334

About cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361334) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 177361334
• Molecular Formula: C33H36N2O4
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.27
• IUPAC Name: cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)c2[nH]ccc12
• InChI: InChI=1S/C33H36N2O4/c1-19-13-14-24(25-15-16-34-32(19)25)30-29(33(37)39-22-9-5-4-6-10-22)20(2)35-26-17-21(18-27(36)31(26)30)23-11-7-8-12-28(23)38-3/h7-8,11-16,21-22,30,34-35H,4-6,9-10,17-18H2,1-3H3/t21-,30-/m1/s1
• InChIKey: KVSWVSUWWWNZPG-IIMAJNMQSA-N
• XLogP: 6.72
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361334) is cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)c2[nH]ccc12.

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

The InChIKey is KVSWVSUWWWNZPG-IIMAJNMQSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-19-13-14-24(25-15-16-34-32(19)25)30-29(33(37)39-22-9-5-4-6-10-22)20(2)35-26-17-21(18-27(36)31(26)30)23-11-7-8-12-28(23)38-3/h7-8,11-16,21-22,30,34-35H,4-6,9-10,17-18H2,1-3H3/t21-,30-/m1/s1.

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

cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(7-methyl-1H-indol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).