4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde

C27H19ClN4O5 — CID 134334024

About 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde

4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde (PubChem CID 134334024) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde
• PubChem CID: 134334024
• Molecular Formula: C27H19ClN4O5
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.10
• IUPAC Name: 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde
• SMILES: COc1cc2nccc(Oc3ccc(Nc4c(NCc5cccnc5)c(=O)c4=O)c(Cl)c3)c2cc1C=O
• InChI: InChI=1S/C27H19ClN4O5/c1-36-23-11-21-18(9-16(23)14-33)22(6-8-30-21)37-17-4-5-20(19(28)10-17)32-25-24(26(34)27(25)35)31-13-15-3-2-7-29-12-15/h2-12,14,31-32H,13H2,1H3
• InChIKey: PRJBHJAKDIEEOH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde?

The IUPAC name of 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde (CID 134334024) is 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde.

What is the SMILES notation for 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde?

The canonical SMILES for 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde is COc1cc2nccc(Oc3ccc(Nc4c(NCc5cccnc5)c(=O)c4=O)c(Cl)c3)c2cc1C=O.

What is the InChIKey of 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde?

The InChIKey is PRJBHJAKDIEEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O5/c1-36-23-11-21-18(9-16(23)14-33)22(6-8-30-21)37-17-4-5-20(19(28)10-17)32-25-24(26(34)27(25)35)31-13-15-3-2-7-29-12-15/h2-12,14,31-32H,13H2,1H3.

What are the key properties of 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde?

4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde has a molecular weight of 514.93 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carbaldehyde is sourced from PubChem (CID 134334024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).