tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate

C32H39N5O4S — CID 70796918

About tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate

tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate (PubChem CID 70796918) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate
• PubChem CID: 70796918
• Molecular Formula: C32H39N5O4S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.27
• IUPAC Name: tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1nc2cc3c(cc2[nH]c1=O)nc(C1=CCC(c2ccco2)S1)n3CCCN1CCCCC1
• InChI: InChI=1S/C32H39N5O4S/c1-32(2,3)41-29(38)13-10-21-31(39)35-22-19-24-25(20-23(22)33-21)37(17-8-16-36-14-5-4-6-15-36)30(34-24)28-12-11-27(42-28)26-9-7-18-40-26/h7,9,12,18-20,27H,4-6,8,10-11,13-17H2,1-3H3,(H,35,39)
• InChIKey: HHGWKPLKKDMGDX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 106.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate (CID 70796918) is tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate is CC(C)(C)OC(=O)CCc1nc2cc3c(cc2[nH]c1=O)nc(C1=CCC(c2ccco2)S1)n3CCCN1CCCCC1.

What is the InChIKey of tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate?

The InChIKey is HHGWKPLKKDMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-32(2,3)41-29(38)13-10-21-31(39)35-22-19-24-25(20-23(22)33-21)37(17-8-16-36-14-5-4-6-15-36)30(34-24)28-12-11-27(42-28)26-9-7-18-40-26/h7,9,12,18-20,27H,4-6,8,10-11,13-17H2,1-3H3,(H,35,39).

What are the key properties of tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate?

tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate has a molecular weight of 589.76 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(furan-2-yl)-2,3-dihydrothiophen-5-yl]-6-oxo-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-7-yl]propanoate is sourced from PubChem (CID 70796918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).