3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

C28H22ClN5O3 — CID 134334205

About 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione

3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 134334205) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 134334205
• Molecular Formula: C28H22ClN5O3
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.14
• IUPAC Name: 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
• SMILES: C=C(N)c1cc2c(Oc3ccc(Nc4c(Nc5cccnc5)c(=O)c4=O)c(Cl)c3)ccnc2cc1CC
• InChI: InChI=1S/C28H22ClN5O3/c1-3-16-11-23-20(13-19(16)15(2)30)24(8-10-32-23)37-18-6-7-22(21(29)12-18)34-26-25(27(35)28(26)36)33-17-5-4-9-31-14-17/h4-14,33-34H,2-3,30H2,1H3
• InChIKey: JOOIJVAXWXMDOO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione (CID 134334205) is 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is C=C(N)c1cc2c(Oc3ccc(Nc4c(Nc5cccnc5)c(=O)c4=O)c(Cl)c3)ccnc2cc1CC.

What is the InChIKey of 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is JOOIJVAXWXMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-3-16-11-23-20(13-19(16)15(2)30)24(8-10-32-23)37-18-6-7-22(21(29)12-18)34-26-25(27(35)28(26)36)33-17-5-4-9-31-14-17/h4-14,33-34H,2-3,30H2,1H3.

What are the key properties of 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione?

3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 511.97 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(1-aminoethenyl)-7-ethylquinolin-4-yl]oxy-2-chloroanilino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134334205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).