4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane

C37H46N8O8S — CID 167577293

About 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane

4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane (PubChem CID 167577293) has the molecular formula C37H46N8O8S and a molecular weight of 762.89 g/mol. Its IUPAC name is 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane
• PubChem CID: 167577293
• Molecular Formula: C37H46N8O8S
• Molecular Weight: 762.89 g/mol
• Exact Mass: 762.32
• IUPAC Name: 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane
• SMILES: C.N#Cc1ccc2c(c1)C(NC1CCC(N3CCN(S(=O)(=O)CCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)N=CN2
• InChI: InChI=1S/C36H42N8O8S.CH4/c37-21-23-1-8-30-29(19-23)33(39-22-38-30)40-24-2-4-25(5-3-24)42-11-13-43(14-12-42)53(49,50)18-17-51-15-16-52-26-6-7-27-28(20-26)36(48)44(35(27)47)31-9-10-32(45)41-34(31)46;/h1,6-8,19-20,22,24-25,31,33,40H,2-5,9-18H2,(H,38,39)(H,41,45,46);1H4
• InChIKey: GSCUDINVGXCARM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 202.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.89
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane?

The IUPAC name of 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane (CID 167577293) is 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane.

What is the SMILES notation for 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane?

The canonical SMILES for 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane is C.N#Cc1ccc2c(c1)C(NC1CCC(N3CCN(S(=O)(=O)CCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)N=CN2.

What is the InChIKey of 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane?

The InChIKey is GSCUDINVGXCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O8S.CH4/c37-21-23-1-8-30-29(19-23)33(39-22-38-30)40-24-2-4-25(5-3-24)42-11-13-43(14-12-42)53(49,50)18-17-51-15-16-52-26-6-7-27-28(20-26)36(48)44(35(27)47)31-9-10-32(45)41-34(31)46;/h1,6-8,19-20,22,24-25,31,33,40H,2-5,9-18H2,(H,38,39)(H,41,45,46);1H4.

What are the key properties of 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane?

4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane has a molecular weight of 762.89 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethylsulfonyl]piperazin-1-yl]cyclohexyl]amino]-1,4-dihydroquinazoline-6-carbonitrile;methane is sourced from PubChem (CID 167577293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).