3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal

C21H16Cl3N3O3 — CID 142576016

About 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal

3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal (PubChem CID 142576016) has the molecular formula C21H16Cl3N3O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal.

Molecular Properties

• Compound Name: 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal
• PubChem CID: 142576016
• Molecular Formula: C21H16Cl3N3O3
• Molecular Weight: 464.74 g/mol
• Exact Mass: 463.03
• IUPAC Name: 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3n3cc(CCC=O)nc23)c1Cl
• InChI: InChI=1S/C21H16Cl3N3O3/c1-29-15-8-16(30-2)20(24)18(19(15)23)13-6-11-9-25-17(22)7-14(11)27-10-12(4-3-5-28)26-21(13)27/h5-10H,3-4H2,1-2H3
• InChIKey: MGCMZQHIQCBQLZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal?

The IUPAC name of 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal (CID 142576016) is 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal.

What is the SMILES notation for 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal?

The canonical SMILES for 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3n3cc(CCC=O)nc23)c1Cl.

What is the InChIKey of 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal?

The InChIKey is MGCMZQHIQCBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3O3/c1-29-15-8-16(30-2)20(24)18(19(15)23)13-6-11-9-25-17(22)7-14(11)27-10-12(4-3-5-28)26-21(13)27/h5-10H,3-4H2,1-2H3.

What are the key properties of 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal?

3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal has a molecular weight of 464.74 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-chloro-4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-2-yl]propanal is sourced from PubChem (CID 142576016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).