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

C39H38Cl2N6O5 — CID 165067211

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

methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate (PubChem CID 165067211) has the molecular formula C39H38Cl2N6O5 and a molecular weight of 741.68 g/mol. Its IUPAC name is methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate
• PubChem CID: 165067211
• Molecular Formula: C39H38Cl2N6O5
• Molecular Weight: 741.68 g/mol
• Exact Mass: 740.23
• IUPAC Name: methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(Cc2cnc3cc(-c4cccc(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)cc(C)n3c2=O)C1
• InChI: InChI=1S/C39H38Cl2N6O5/c1-22-14-24(15-33-43-17-25(38(49)47(22)33)19-46-20-26(21-46)39(50)52-3)28-6-4-7-29(35(28)40)30-8-5-9-31(36(30)41)32-12-10-23(37(45-32)51-2)16-42-18-27-11-13-34(48)44-27/h4-10,12,14-15,17,26-27,42H,11,13,16,18-21H2,1-3H3,(H,44,48)/t27-/m0/s1
• InChIKey: SDZMZMZZELJJMQ-MHZLTWQESA-N
• XLogP: 5.69
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate (CID 165067211) is methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate.

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

The canonical SMILES for methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cnc3cc(-c4cccc(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)cc(C)n3c2=O)C1.

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

The InChIKey is SDZMZMZZELJJMQ-MHZLTWQESA-N. The full InChI is InChI=1S/C39H38Cl2N6O5/c1-22-14-24(15-33-43-17-25(38(49)47(22)33)19-46-20-26(21-46)39(50)52-3)28-6-4-7-29(35(28)40)30-8-5-9-31(36(30)41)32-12-10-23(37(45-32)51-2)16-42-18-27-11-13-34(48)44-27/h4-10,12,14-15,17,26-27,42H,11,13,16,18-21H2,1-3H3,(H,44,48)/t27-/m0/s1.

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

methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate has a molecular weight of 741.68 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 165067211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).