5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C38H48ClN3O4 — CID 138616538

About 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 138616538) has the molecular formula C38H48ClN3O4 and a molecular weight of 646.27 g/mol. Its IUPAC name is 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 138616538
• Molecular Formula: C38H48ClN3O4
• Molecular Weight: 646.27 g/mol
• Exact Mass: 645.33
• IUPAC Name: 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C38H48ClN3O4/c1-5-44-35-22-36(32(39)21-26(35)23-40-24-27-13-16-37(43)41-27)46-34-15-14-30-29(10-6-11-31(30)34)28-9-7-12-33(25(28)2)45-20-8-18-42-19-17-38(42,3)4/h6-7,9-12,21-22,27,34,40H,5,8,13-20,23-24H2,1-4H3,(H,41,43)/t27?,34-/m0/s1
• InChIKey: GAZSYUVPJPYAKC-YVFWDZQLSA-N
• XLogP: 7.40
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.27
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 138616538) is 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CCC5(C)C)c4C)cccc32)c(Cl)cc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is GAZSYUVPJPYAKC-YVFWDZQLSA-N. The full InChI is InChI=1S/C38H48ClN3O4/c1-5-44-35-22-36(32(39)21-26(35)23-40-24-27-13-16-37(43)41-27)46-34-15-14-30-29(10-6-11-31(30)34)28-9-7-12-33(25(28)2)45-20-8-18-42-19-17-38(42,3)4/h6-7,9-12,21-22,27,34,40H,5,8,13-20,23-24H2,1-4H3,(H,41,43)/t27?,34-/m0/s1.

What are the key properties of 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 646.27 g/mol, XLogP of 7.40, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-chloro-4-[[(1S)-4-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 138616538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).