[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H24N4O5 — CID 41287529

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 41287529) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 41287529
• Molecular Formula: C28H24N4O5
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.17
• IUPAC Name: [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)n(C)n1
• InChI: InChI=1S/C28H24N4O5/c1-16-11-24(32(2)31-16)30-25(33)14-35-28(34)26-19-5-3-4-6-21(19)29-27-18(8-9-20(26)27)12-17-7-10-22-23(13-17)37-15-36-22/h3-7,10-13H,8-9,14-15H2,1-2H3,(H,30,33)/b18-12+
• InChIKey: DLVCUTWJHAZQEN-LDADJPATSA-N
• XLogP: 4.29
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 41287529) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)n(C)n1.

What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is DLVCUTWJHAZQEN-LDADJPATSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-16-11-24(32(2)31-16)30-25(33)14-35-28(34)26-19-5-3-4-6-21(19)29-27-18(8-9-20(26)27)12-17-7-10-22-23(13-17)37-15-36-22/h3-7,10-13H,8-9,14-15H2,1-2H3,(H,30,33)/b18-12+.

What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 41287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).