ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate

C26H29N5O6S — CID 135506339

About ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 135506339) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate
• PubChem CID: 135506339
• Molecular Formula: C26H29N5O6S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1-c1nc2cc3nc[nH]c3cc2c(=O)[nH]1
• InChI: InChI=1S/C26H29N5O6S/c1-3-10-37-23-8-7-17(38(34,35)31-9-5-6-16(14-31)26(33)36-4-2)11-19(23)24-29-20-13-22-21(27-15-28-22)12-18(20)25(32)30-24/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3,(H,27,28)(H,29,30,32)
• InChIKey: HOAVKEBKOGEMCE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 147.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate (CID 135506339) is ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate is CCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC)C2)cc1-c1nc2cc3nc[nH]c3cc2c(=O)[nH]1.

What is the InChIKey of ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate?

The InChIKey is HOAVKEBKOGEMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-3-10-37-23-8-7-17(38(34,35)31-9-5-6-16(14-31)26(33)36-4-2)11-19(23)24-29-20-13-22-21(27-15-28-22)12-18(20)25(32)30-24/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3,(H,27,28)(H,29,30,32).

What are the key properties of ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate?

ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 135506339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).