8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C40H41Cl2N7O4 — CID 166516061

About 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516061) has the molecular formula C40H41Cl2N7O4 and a molecular weight of 754.72 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516061
• Molecular Formula: C40H41Cl2N7O4
• Molecular Weight: 754.72 g/mol
• Exact Mass: 753.26
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6NC(=O)CC6(C)C)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C40H41Cl2N7O4/c1-40(2)17-35(51)48-32(40)22-44-19-25-20-45-33-16-23(14-15-49(33)39(25)52)27-6-4-7-28(36(27)41)29-8-5-9-30(37(29)42)31-12-10-24(38(47-31)53-3)18-43-21-26-11-13-34(50)46-26/h4-10,12,14-16,20,26,32,43-44H,11,13,17-19,21-22H2,1-3H3,(H,46,50)(H,48,51)/t26-,32+/m0/s1
• InChIKey: AKOWULNOXGLZEX-XYFQYJLHSA-N
• XLogP: 5.78
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516061) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6NC(=O)CC6(C)C)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is AKOWULNOXGLZEX-XYFQYJLHSA-N. The full InChI is InChI=1S/C40H41Cl2N7O4/c1-40(2)17-35(51)48-32(40)22-44-19-25-20-45-33-16-23(14-15-49(33)39(25)52)27-6-4-7-28(36(27)41)29-8-5-9-30(37(29)42)31-12-10-24(38(47-31)53-3)18-43-21-26-11-13-34(50)46-26/h4-10,12,14-16,20,26,32,43-44H,11,13,17-19,21-22H2,1-3H3,(H,46,50)(H,48,51)/t26-,32+/m0/s1.

What are the key properties of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 754.72 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-3,3-dimethyl-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).