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

C34H27Cl2N5O6 — CID 166692950

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

[6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 166692950) has the molecular formula C34H27Cl2N5O6 and a molecular weight of 672.53 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 166692950
• Molecular Formula: C34H27Cl2N5O6
• Molecular Weight: 672.53 g/mol
• Exact Mass: 671.13
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(C=O)nc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C34H27Cl2N5O6/c1-47-33-20(16-40(34(45)46)17-21-9-11-29(43)38-21)8-10-27(39-33)26-7-3-6-25(32(26)36)24-5-2-4-23(31(24)35)19-12-13-41-28(14-19)37-22(18-42)15-30(41)44/h2-8,10,12-15,18,21H,9,11,16-17H2,1H3,(H,38,43)(H,45,46)
• InChIKey: CXGGEDRTTGYDCU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 166692950) is [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

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

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(C=O)nc5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

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

The InChIKey is CXGGEDRTTGYDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N5O6/c1-47-33-20(16-40(34(45)46)17-21-9-11-29(43)38-21)8-10-27(39-33)26-7-3-6-25(32(26)36)24-5-2-4-23(31(24)35)19-12-13-41-28(14-19)37-22(18-42)15-30(41)44/h2-8,10,12-15,18,21H,9,11,16-17H2,1H3,(H,38,43)(H,45,46).

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

[6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 672.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-(2-formyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 166692950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).