4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride

C66H75ClN12O11 — CID 158341231

About 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride

4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 158341231) has the molecular formula C66H75ClN12O11 and a molecular weight of 1247.85 g/mol. Its IUPAC name is 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride
• PubChem CID: 158341231
• Molecular Formula: C66H75ClN12O11
• Molecular Weight: 1247.85 g/mol
• Exact Mass: 1246.54
• IUPAC Name: 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride
• SMILES: CC1(C(=O)N2CCC(n3ncc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C#CC3CC3)CC2)CCC1.CC1(C(=O)O)CCC1.Cl.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCNCC5)c4C#CC4CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C33H36N6O5.C27H28N6O4.C6H10O2.ClH/c1-33(14-3-15-33)32(44)37-16-12-22(13-17-37)39-25(9-8-20-6-7-20)21(19-35-39)18-34-24-5-2-4-23-28(24)31(43)38(30(23)42)26-10-11-27(40)36-29(26)41;34-23-9-8-22(25(35)31-23)32-26(36)19-2-1-3-20(24(19)27(32)37)29-14-17-15-30-33(18-10-12-28-13-11-18)21(17)7-6-16-4-5-16;1-6(5(7)8)3-2-4-6;/h2,4-5,19-20,22,26,34H,3,6-7,10-18H2,1H3,(H,36,40,41);1-3,15-16,18,22,28-29H,4-5,8-14H2,(H,31,34,35);2-4H2,1H3,(H,7,8);1H
• InChIKey: LTHKDSJASYGIRT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 296.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.85
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride (CID 158341231) is 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride is CC1(C(=O)N2CCC(n3ncc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C#CC3CC3)CC2)CCC1.CC1(C(=O)O)CCC1.Cl.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCNCC5)c4C#CC4CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride?

The InChIKey is LTHKDSJASYGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5.C27H28N6O4.C6H10O2.ClH/c1-33(14-3-15-33)32(44)37-16-12-22(13-17-37)39-25(9-8-20-6-7-20)21(19-35-39)18-34-24-5-2-4-23-28(24)31(43)38(30(23)42)26-10-11-27(40)36-29(26)41;34-23-9-8-22(25(35)31-23)32-26(36)19-2-1-3-20(24(19)27(32)37)29-14-17-15-30-33(18-10-12-28-13-11-18)21(17)7-6-16-4-5-16;1-6(5(7)8)3-2-4-6;/h2,4-5,19-20,22,26,34H,3,6-7,10-18H2,1H3,(H,36,40,41);1-3,15-16,18,22,28-29H,4-5,8-14H2,(H,31,34,35);2-4H2,1H3,(H,7,8);1H.

What are the key properties of 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride?

4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 1247.85 g/mol, XLogP of 6.28, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-cyclopropylethynyl)-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[5-(2-cyclopropylethynyl)-1-piperidin-4-ylpyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).