[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate

C45H51FN8O12S2 — CID 177010840

About [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate

[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate (PubChem CID 177010840) has the molecular formula C45H51FN8O12S2 and a molecular weight of 979.08 g/mol. Its IUPAC name is [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate
• PubChem CID: 177010840
• Molecular Formula: C45H51FN8O12S2
• Molecular Weight: 979.08 g/mol
• Exact Mass: 978.31
• IUPAC Name: [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc(OC8CCC(=O)NC8=O)cc7OS(C)(=O)=O)CC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C45H51FN8O12S2/c1-4-51(2)68(61,62)50-37-10-8-35(46)42(34(37)24-47)65-30-6-9-36-33(21-30)44(58)54(27-48-36)29-23-45(63-26-29)15-19-53(20-16-45)41(56)25-52-17-13-28(14-18-52)32-7-5-31(22-39(32)66-67(3,59)60)64-38-11-12-40(55)49-43(38)57/h5-10,21-22,27-29,38,50H,4,11-20,23,25-26H2,1-3H3,(H,49,55,57)/t29-,38?/m1/s1
• InChIKey: QIIPPTXGHLKTOL-FXBXRDAASA-N
• XLogP: 3.53
• TPSA: 248.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.08
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate?

The IUPAC name of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate (CID 177010840) is [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate.

What is the SMILES notation for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate?

The canonical SMILES for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc(OC8CCC(=O)NC8=O)cc7OS(C)(=O)=O)CC6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate?

The InChIKey is QIIPPTXGHLKTOL-FXBXRDAASA-N. The full InChI is InChI=1S/C45H51FN8O12S2/c1-4-51(2)68(61,62)50-37-10-8-35(46)42(34(37)24-47)65-30-6-9-36-33(21-30)44(58)54(27-48-36)29-23-45(63-26-29)15-19-53(20-16-45)41(56)25-52-17-13-28(14-18-52)32-7-5-31(22-39(32)66-67(3,59)60)64-38-11-12-40(55)49-43(38)57/h5-10,21-22,27-29,38,50H,4,11-20,23,25-26H2,1-3H3,(H,49,55,57)/t29-,38?/m1/s1.

What are the key properties of [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate?

[2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate has a molecular weight of 979.08 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperidin-4-yl]-5-(2,6-dioxopiperidin-3-yl)oxyphenyl] methanesulfonate is sourced from PubChem (CID 177010840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).