3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C28H34N6O4 — CID 45186412

About 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 45186412) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 45186412
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: CN(Cc1cccc(OCCN2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)CC1CCC(=O)N1
• InChI: InChI=1S/C28H34N6O4/c1-31(20-22-8-9-26(35)30-22)19-21-5-4-6-23(17-21)38-16-15-32-11-13-33(14-12-32)27(36)24-18-29-25-7-2-3-10-34(25)28(24)37/h2-7,10,17-18,22H,8-9,11-16,19-20H2,1H3,(H,30,35)
• InChIKey: BBEYEOXYNODSKH-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 45186412) is 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CN(Cc1cccc(OCCN2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)CC1CCC(=O)N1.

What is the InChIKey of 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is BBEYEOXYNODSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-31(20-22-8-9-26(35)30-22)19-21-5-4-6-23(17-21)38-16-15-32-11-13-33(14-12-32)27(36)24-18-29-25-7-2-3-10-34(25)28(24)37/h2-7,10,17-18,22H,8-9,11-16,19-20H2,1H3,(H,30,35).

What are the key properties of 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?

3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 518.62 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 45186412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).