8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C32H19Cl2N3O4 — CID 166515725

About 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 166515725) has the molecular formula C32H19Cl2N3O4 and a molecular weight of 580.43 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 166515725
• Molecular Formula: C32H19Cl2N3O4
• Molecular Weight: 580.43 g/mol
• Exact Mass: 579.08
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: COc1c(C=O)ccc2nc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(C=O)cnc6c5)c4Cl)c3Cl)ccc12
• InChI: InChI=1S/C32H19Cl2N3O4/c1-41-31-19(16-38)8-10-27-25(31)9-11-26(36-27)24-7-3-6-23(30(24)34)22-5-2-4-21(29(22)33)18-12-13-37-28(14-18)35-15-20(17-39)32(37)40/h2-17H,1H3
• InChIKey: RXJQECRCRJUJTP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 90.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 166515725) is 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1c(C=O)ccc2nc(-c3cccc(-c4cccc(-c5ccn6c(=O)c(C=O)cnc6c5)c4Cl)c3Cl)ccc12.

What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The InChIKey is RXJQECRCRJUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl2N3O4/c1-41-31-19(16-38)8-10-27-25(31)9-11-26(36-27)24-7-3-6-23(30(24)34)22-5-2-4-21(29(22)33)18-12-13-37-28(14-18)35-15-20(17-39)32(37)40/h2-17H,1H3.

What are the key properties of 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 580.43 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-(6-formyl-5-methoxyquinolin-2-yl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 166515725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).