8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C37H36Cl2N6O4 — CID 166693939

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

8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166693939) has the molecular formula C37H36Cl2N6O4 and a molecular weight of 699.64 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166693939
• Molecular Formula: C37H36Cl2N6O4
• Molecular Weight: 699.64 g/mol
• Exact Mass: 698.22
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1CN1CCC(O)C1
• InChI: InChI=1S/C37H36Cl2N6O4/c1-49-36-23(20-44-14-13-26(46)21-44)8-10-31(43-36)30-7-3-6-29(35(30)39)28-5-2-4-27(34(28)38)22-12-15-45-32(16-22)41-18-24(37(45)48)17-40-19-25-9-11-33(47)42-25/h2-8,10,12,15-16,18,25-26,40,46H,9,11,13-14,17,19-21H2,1H3,(H,42,47)
• InChIKey: BYSYLOPHKCOHQW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166693939) is 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1CN1CCC(O)C1.

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

The InChIKey is BYSYLOPHKCOHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N6O4/c1-49-36-23(20-44-14-13-26(46)21-44)8-10-31(43-36)30-7-3-6-29(35(30)39)28-5-2-4-27(34(28)38)22-12-15-45-32(16-22)41-18-24(37(45)48)17-40-19-25-9-11-33(47)42-25/h2-8,10,12,15-16,18,25-26,40,46H,9,11,13-14,17,19-21H2,1H3,(H,42,47).

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

8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 699.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166693939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).