8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C39H40ClN7O4 — CID 166515425

About 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515425) has the molecular formula C39H40ClN7O4 and a molecular weight of 706.25 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166515425
• Molecular Formula: C39H40ClN7O4
• Molecular Weight: 706.25 g/mol
• Exact Mass: 705.28
• IUPAC Name: 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ncc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C39H40ClN7O4/c1-23-29(24-13-14-47-35(15-24)44-20-26(39(47)50)18-42-22-28-10-12-37(49)46-28)5-3-6-30(23)31-7-4-8-32(38(31)40)33-16-34(51-2)25(19-43-33)17-41-21-27-9-11-36(48)45-27/h3-8,13-16,19-20,27-28,41-42H,9-12,17-18,21-22H2,1-2H3,(H,45,48)(H,46,49)/t27-,28-/m1/s1
• InChIKey: NLZPXDHSZGGMEY-VSGBNLITSA-N
• XLogP: 4.80
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.25
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515425) is 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1cc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ncc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is NLZPXDHSZGGMEY-VSGBNLITSA-N. The full InChI is InChI=1S/C39H40ClN7O4/c1-23-29(24-13-14-47-35(15-24)44-20-26(39(47)50)18-42-22-28-10-12-37(49)46-28)5-3-6-30(23)31-7-4-8-32(38(31)40)33-16-34(51-2)25(19-43-33)17-41-21-27-9-11-36(48)45-27/h3-8,13-16,19-20,27-28,41-42H,9-12,17-18,21-22H2,1-2H3,(H,45,48)(H,46,49)/t27-,28-/m1/s1.

What are the key properties of 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 706.25 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).