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

C40H40Cl2N6O5 — CID 166516416

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

methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 166516416) has the molecular formula C40H40Cl2N6O5 and a molecular weight of 755.70 g/mol. Its IUPAC name is methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate
• PubChem CID: 166516416
• Molecular Formula: C40H40Cl2N6O5
• Molecular Weight: 755.70 g/mol
• Exact Mass: 754.24
• IUPAC Name: methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCN(Cc2cnc3cc(-c4cccc(-c5cccc(-c6ccc(CNC[C@H]7CCC(=O)N7)c(OC)n6)c5Cl)c4Cl)cc(C)n3c2=O)C1
• InChI: InChI=1S/C40H40Cl2N6O5/c1-23-16-26(17-34-44-19-27(39(50)48(23)34)22-47-15-14-25(21-47)40(51)53-3)29-6-4-7-30(36(29)41)31-8-5-9-32(37(31)42)33-12-10-24(38(46-33)52-2)18-43-20-28-11-13-35(49)45-28/h4-10,12,16-17,19,25,28,43H,11,13-15,18,20-22H2,1-3H3,(H,45,49)/t25-,28-/m1/s1
• InChIKey: VUMRJWKPYZZILN-LEAFIULHSA-N
• XLogP: 6.08
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate (CID 166516416) is methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate.

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

The canonical SMILES for methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(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 (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate?

The InChIKey is VUMRJWKPYZZILN-LEAFIULHSA-N. The full InChI is InChI=1S/C40H40Cl2N6O5/c1-23-16-26(17-34-44-19-27(39(50)48(23)34)22-47-15-14-25(21-47)40(51)53-3)29-6-4-7-30(36(29)41)31-8-5-9-32(37(31)42)33-12-10-24(38(46-33)52-2)18-43-20-28-11-13-35(49)45-28/h4-10,12,16-17,19,25,28,43H,11,13-15,18,20-22H2,1-3H3,(H,45,49)/t25-,28-/m1/s1.

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

methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 755.70 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166516416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).