5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one

C29H35N5O4 — CID 45241227

About 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one

5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one (PubChem CID 45241227) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 45241227
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
• SMILES: CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)c1)CC1CCC(=O)N1
• InChI: InChI=1S/C29H35N5O4/c1-32(21-24-10-11-28(35)30-24)20-22-6-5-9-25(18-22)37-17-16-33-12-14-34(15-13-33)29(36)27-19-26(31-38-27)23-7-3-2-4-8-23/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,30,35)
• InChIKey: SSXYEFQLJORSLT-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one (CID 45241227) is 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one is CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)c1)CC1CCC(=O)N1.

What is the InChIKey of 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one?

The InChIKey is SSXYEFQLJORSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-32(21-24-10-11-28(35)30-24)20-22-6-5-9-25(18-22)37-17-16-33-12-14-34(15-13-33)29(36)27-19-26(31-38-27)23-7-3-2-4-8-23/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,30,35).

What are the key properties of 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one?

5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 517.63 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).