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

C36H34Cl2N6O5 — CID 166692937

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid (PubChem CID 166692937) has the molecular formula C36H34Cl2N6O5 and a molecular weight of 701.61 g/mol. Its IUPAC name is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid
• PubChem CID: 166692937
• Molecular Formula: C36H34Cl2N6O5
• Molecular Weight: 701.61 g/mol
• Exact Mass: 700.20
• IUPAC Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC(=O)O)c(C)nc5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C36H34Cl2N6O5/c1-20-28(18-40-19-32(46)47)36(48)44-14-13-21(15-30(44)41-20)24-5-3-6-25(33(24)37)26-7-4-8-27(34(26)38)29-11-9-22(35(43-29)49-2)16-39-17-23-10-12-31(45)42-23/h3-9,11,13-15,23,39-40H,10,12,16-19H2,1-2H3,(H,42,45)(H,46,47)
• InChIKey: MCDOXRWETZYXIX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid (CID 166692937) is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid.

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

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

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

The InChIKey is MCDOXRWETZYXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N6O5/c1-20-28(18-40-19-32(46)47)36(48)44-14-13-21(15-30(44)41-20)24-5-3-6-25(33(24)37)26-7-4-8-27(34(26)38)29-11-9-22(35(43-29)49-2)16-39-17-23-10-12-31(45)42-23/h3-9,11,13-15,23,39-40H,10,12,16-19H2,1-2H3,(H,42,45)(H,46,47).

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid has a molecular weight of 701.61 g/mol, XLogP of 5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 166692937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).