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

C42H39Cl2N7O4 — CID 166516737

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

8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516737) has the molecular formula C42H39Cl2N7O4 and a molecular weight of 776.73 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516737
• Molecular Formula: C42H39Cl2N7O4
• Molecular Weight: 776.73 g/mol
• Exact Mass: 775.24
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1c(CNC[C@@H]2CCC(=O)N2)ccc2nc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(CNC[C@@H]7CCC(=O)N7)cnc6c5)c4Cl)c3Cl)ccc12
• InChI: InChI=1S/C42H39Cl2N7O4/c1-55-41-25(19-45-22-27-9-14-37(52)48-27)8-12-35-33(41)11-13-34(50-35)32-7-3-6-31(40(32)44)30-5-2-4-29(39(30)43)24-16-17-51-36(18-24)47-21-26(42(51)54)20-46-23-28-10-15-38(53)49-28/h2-8,11-13,16-18,21,27-28,45-46H,9-10,14-15,19-20,22-23H2,1H3,(H,48,52)(H,49,53)/t27-,28-/m0/s1
• InChIKey: OTOHUKSPGBBCCX-NSOVKSMOSA-N
• XLogP: 6.30
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.73
LogP ≤ 5	6.30
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-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516737) is 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-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-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1c(CNC[C@@H]2CCC(=O)N2)ccc2nc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(CNC[C@@H]7CCC(=O)N7)cnc6c5)c4Cl)c3Cl)ccc12.

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

The InChIKey is OTOHUKSPGBBCCX-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H39Cl2N7O4/c1-55-41-25(19-45-22-27-9-14-37(52)48-27)8-12-35-33(41)11-13-34(50-35)32-7-3-6-31(40(32)44)30-5-2-4-29(39(30)43)24-16-17-51-36(18-24)47-21-26(42(51)54)20-46-23-28-10-15-38(53)49-28/h2-8,11-13,16-18,21,27-28,45-46H,9-10,14-15,19-20,22-23H2,1H3,(H,48,52)(H,49,53)/t27-,28-/m0/s1.

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

8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 776.73 g/mol, XLogP of 6.30, 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-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).