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

C38H36Cl3N7O4 — CID 166516027

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

8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516027) has the molecular formula C38H36Cl3N7O4 and a molecular weight of 761.11 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516027
• Molecular Formula: C38H36Cl3N7O4
• Molecular Weight: 761.11 g/mol
• Exact Mass: 759.19
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)cc(Cl)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H36Cl3N7O4/c1-52-37-29(20-43-19-24-9-11-34(50)46-24)30(39)15-31(47-37)28-7-3-6-27(36(28)41)26-5-2-4-25(35(26)40)21-12-13-48-32(14-21)44-17-22(38(48)51)16-42-18-23-8-10-33(49)45-23/h2-7,12-15,17,23-24,42-43H,8-11,16,18-20H2,1H3,(H,45,49)(H,46,50)/t23-,24+/m1/s1
• InChIKey: YNIRAIQUHTUGHJ-RPWUZVMVSA-N
• XLogP: 5.80
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.11
LogP ≤ 5	5.80
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-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516027) is 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-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-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)cc(Cl)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is YNIRAIQUHTUGHJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C38H36Cl3N7O4/c1-52-37-29(20-43-19-24-9-11-34(50)46-24)30(39)15-31(47-37)28-7-3-6-27(36(28)41)26-5-2-4-25(35(26)40)21-12-13-48-32(14-21)44-17-22(38(48)51)16-42-18-23-8-10-33(49)45-23/h2-7,12-15,17,23-24,42-43H,8-11,16,18-20H2,1H3,(H,45,49)(H,46,50)/t23-,24+/m1/s1.

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

8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 761.11 g/mol, XLogP of 5.80, 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-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).