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]pyrrolidine-3-carboxylic acid

C39H38Cl2N6O5 — CID 166693634

About 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]pyrrolidine-3-carboxylic acid

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]pyrrolidine-3-carboxylic acid (PubChem CID 166693634) has the molecular formula C39H38Cl2N6O5 and a molecular weight of 741.68 g/mol. Its IUPAC name is 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]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 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]pyrrolidine-3-carboxylic acid
• PubChem CID: 166693634
• Molecular Formula: C39H38Cl2N6O5
• Molecular Weight: 741.68 g/mol
• Exact Mass: 740.23
• IUPAC Name: 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]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc(C)n5c(=O)c(CN6CCC(C(=O)O)C6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H38Cl2N6O5/c1-22-15-25(16-33-43-18-26(38(49)47(22)33)21-46-14-13-24(20-46)39(50)51)28-5-3-6-29(35(28)40)30-7-4-8-31(36(30)41)32-11-9-23(37(45-32)52-2)17-42-19-27-10-12-34(48)44-27/h3-9,11,15-16,18,24,27,42H,10,12-14,17,19-21H2,1-2H3,(H,44,48)(H,50,51)/t24?,27-/m0/s1
• InChIKey: LMIFFHJQDFNZOY-WKDCXCOVSA-N
• XLogP: 5.99
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]pyrrolidine-3-carboxylic acid?

The IUPAC name of 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]pyrrolidine-3-carboxylic acid (CID 166693634) is 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]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 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]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 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]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4cc(C)n5c(=O)c(CN6CCC(C(=O)O)C6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 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]pyrrolidine-3-carboxylic acid?

The InChIKey is LMIFFHJQDFNZOY-WKDCXCOVSA-N. The full InChI is InChI=1S/C39H38Cl2N6O5/c1-22-15-25(16-33-43-18-26(38(49)47(22)33)21-46-14-13-24(20-46)39(50)51)28-5-3-6-29(35(28)40)30-7-4-8-31(36(30)41)32-11-9-23(37(45-32)52-2)17-42-19-27-10-12-34(48)44-27/h3-9,11,15-16,18,24,27,42H,10,12-14,17,19-21H2,1-2H3,(H,44,48)(H,50,51)/t24?,27-/m0/s1.

What are the key properties of 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]pyrrolidine-3-carboxylic acid?

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]pyrrolidine-3-carboxylic acid has a molecular weight of 741.68 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).