5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one

C33H38N2O5 — CID 167433526

About 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one

5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one (PubChem CID 167433526) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one
• PubChem CID: 167433526
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one
• SMILES: CCc1cc2c(cc1CC)CC(NC[C@@H](O)c1ccc(OC[C@@H](O)c3cccc(OC)c3)c3[nH]c(=O)ccc13)C2
• InChI: InChI=1S/C33H38N2O5/c1-4-20-13-23-15-25(16-24(23)14-21(20)5-2)34-18-29(36)27-9-11-31(33-28(27)10-12-32(38)35-33)40-19-30(37)22-7-6-8-26(17-22)39-3/h6-14,17,25,29-30,34,36-37H,4-5,15-16,18-19H2,1-3H3,(H,35,38)/t29-,30-/m1/s1
• InChIKey: JMVKIRSOQXZMDA-LOYHVIPDSA-N
• XLogP: 4.56
• TPSA: 103.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one?

The IUPAC name of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one (CID 167433526) is 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one?

The canonical SMILES for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one is CCc1cc2c(cc1CC)CC(NC[C@@H](O)c1ccc(OC[C@@H](O)c3cccc(OC)c3)c3[nH]c(=O)ccc13)C2.

What is the InChIKey of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one?

The InChIKey is JMVKIRSOQXZMDA-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-4-20-13-23-15-25(16-24(23)14-21(20)5-2)34-18-29(36)27-9-11-31(33-28(27)10-12-32(38)35-33)40-19-30(37)22-7-6-8-26(17-22)39-3/h6-14,17,25,29-30,34,36-37H,4-5,15-16,18-19H2,1-3H3,(H,35,38)/t29-,30-/m1/s1.

What are the key properties of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one?

5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one has a molecular weight of 542.68 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]-1H-quinolin-2-one is sourced from PubChem (CID 167433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).