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

C37H36Cl2N6O5 — CID 166516081

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

methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate (PubChem CID 166516081) has the molecular formula C37H36Cl2N6O5 and a molecular weight of 715.64 g/mol. Its IUPAC name is methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate
• PubChem CID: 166516081
• Molecular Formula: C37H36Cl2N6O5
• Molecular Weight: 715.64 g/mol
• Exact Mass: 714.21
• IUPAC Name: methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate
• SMILES: COC(=O)CNCc1c(C)nc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C37H36Cl2N6O5/c1-21-29(19-41-20-33(47)49-2)37(48)45-15-14-22(16-31(45)42-21)25-6-4-7-26(34(25)38)27-8-5-9-28(35(27)39)30-12-10-23(36(44-30)50-3)17-40-18-24-11-13-32(46)43-24/h4-10,12,14-16,24,40-41H,11,13,17-20H2,1-3H3,(H,43,46)/t24-/m1/s1
• InChIKey: ICPPGBVYLYRYBB-XMMPIXPASA-N
• XLogP: 5.35
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate (CID 166516081) is methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate.

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

The canonical SMILES for methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate is COC(=O)CNCc1c(C)nc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

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

The InChIKey is ICPPGBVYLYRYBB-XMMPIXPASA-N. The full InChI is InChI=1S/C37H36Cl2N6O5/c1-21-29(19-41-20-33(47)49-2)37(48)45-15-14-22(16-31(45)42-21)25-6-4-7-26(34(25)38)27-8-5-9-28(35(27)39)30-12-10-23(36(44-30)50-3)17-40-18-24-11-13-32(46)43-24/h4-10,12,14-16,24,40-41H,11,13,17-20H2,1-3H3,(H,43,46)/t24-/m1/s1.

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

methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate has a molecular weight of 715.64 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate is sourced from PubChem (CID 166516081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).