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

C38H37Cl2N7O4 — CID 166516433

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516433) has the molecular formula C38H37Cl2N7O4 and a molecular weight of 726.67 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516433
• Molecular Formula: C38H37Cl2N7O4
• Molecular Weight: 726.67 g/mol
• Exact Mass: 725.23
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CCNC(=O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H37Cl2N7O4/c1-51-37-24(19-41-21-26-9-11-34(49)44-26)8-10-31(45-37)30-7-3-6-29(36(30)40)28-5-2-4-27(35(28)39)23-12-16-47-32(18-23)43-20-25(38(47)50)22-46-15-13-33(48)42-14-17-46/h2-8,10,12,16,18,20,26,41H,9,11,13-15,17,19,21-22H2,1H3,(H,42,48)(H,44,49)/t26-/m1/s1
• InChIKey: NETMZFQLHCWMBA-AREMUKBSSA-N
• XLogP: 5.10
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516433) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN6CCNC(=O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is NETMZFQLHCWMBA-AREMUKBSSA-N. The full InChI is InChI=1S/C38H37Cl2N7O4/c1-51-37-24(19-41-21-26-9-11-34(49)44-26)8-10-31(45-37)30-7-3-6-29(36(30)40)28-5-2-4-27(35(28)39)23-12-16-47-32(18-23)43-20-25(38(47)50)22-46-15-13-33(48)42-14-17-46/h2-8,10,12,16,18,20,26,41H,9,11,13-15,17,19,21-22H2,1H3,(H,42,48)(H,44,49)/t26-/m1/s1.

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 726.67 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).