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

C37H34Cl2N6O5 — CID 166692643

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

1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 166692643) has the molecular formula C37H34Cl2N6O5 and a molecular weight of 713.62 g/mol. Its IUPAC name is 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 166692643
• Molecular Formula: C37H34Cl2N6O5
• Molecular Weight: 713.62 g/mol
• Exact Mass: 712.20
• IUPAC Name: 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(CN6CC(C(=O)O)C6)nc5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H34Cl2N6O5/c1-50-36-22(16-40-17-24-9-11-32(46)42-24)8-10-30(43-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-12-13-45-31(14-21)41-25(15-33(45)47)20-44-18-23(19-44)37(48)49/h2-8,10,12-15,23-24,40H,9,11,16-20H2,1H3,(H,42,46)(H,48,49)
• InChIKey: XHFJVLSZVBEORJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.62
LogP ≤ 5	5.29
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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid (CID 166692643) is 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(CN6CC(C(=O)O)C6)nc5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

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

The InChIKey is XHFJVLSZVBEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34Cl2N6O5/c1-50-36-22(16-40-17-24-9-11-32(46)42-24)8-10-30(43-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-12-13-45-31(14-21)41-25(15-33(45)47)20-44-18-23(19-44)37(48)49/h2-8,10,12-15,23-24,40H,9,11,16-20H2,1H3,(H,42,46)(H,48,49).

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

1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 713.62 g/mol, XLogP of 5.29, 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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).