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

C41H39Cl2N7O3 — CID 166516240

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

8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516240) has the molecular formula C41H39Cl2N7O3 and a molecular weight of 748.72 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]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-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516240
• Molecular Formula: C41H39Cl2N7O3
• Molecular Weight: 748.72 g/mol
• Exact Mass: 747.25
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cn1cc(CNC[C@@H]2CCC(=O)N2)c2ccc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(CNC[C@H]7CCC(=O)N7)cnc6c5)c4Cl)c3Cl)cc21
• InChI: InChI=1S/C41H39Cl2N7O3/c1-49-23-27(19-45-22-29-10-13-38(52)48-29)30-11-8-24(16-35(30)49)31-4-2-6-33(39(31)42)34-7-3-5-32(40(34)43)25-14-15-50-36(17-25)46-20-26(41(50)53)18-44-21-28-9-12-37(51)47-28/h2-8,11,14-17,20,23,28-29,44-45H,9-10,12-13,18-19,21-22H2,1H3,(H,47,51)(H,48,52)/t28-,29+/m1/s1
• InChIKey: SFRQMUXEHUHLJH-WDYNHAJCSA-N
• XLogP: 6.23
• TPSA: 121.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]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-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516240) is 8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]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-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]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-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cn1cc(CNC[C@@H]2CCC(=O)N2)c2ccc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(CNC[C@H]7CCC(=O)N7)cnc6c5)c4Cl)c3Cl)cc21.

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

The InChIKey is SFRQMUXEHUHLJH-WDYNHAJCSA-N. The full InChI is InChI=1S/C41H39Cl2N7O3/c1-49-23-27(19-45-22-29-10-13-38(52)48-29)30-11-8-24(16-35(30)49)31-4-2-6-33(39(31)42)34-7-3-5-32(40(34)43)25-14-15-50-36(17-25)46-20-26(41(50)53)18-44-21-28-9-12-37(51)47-28/h2-8,11,14-17,20,23,28-29,44-45H,9-10,12-13,18-19,21-22H2,1H3,(H,47,51)(H,48,52)/t28-,29+/m1/s1.

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

8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 748.72 g/mol, XLogP of 6.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).