N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H48N11O5+ — CID 166537057

About N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166537057) has the molecular formula C42H48N11O5+ and a molecular weight of 786.92 g/mol. Its IUPAC name is N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166537057
• Molecular Formula: C42H48N11O5+
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.38
• IUPAC Name: N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCN(C1CCC(/C=[N+]2/C=c3cc(NC(=O)c4cnn5cccnc45)c(OC(C)C)cc3=N2)CC1)C1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C1
• InChI: InChI=1S/C42H47N11O5/c1-5-51(29-23-49(24-29)33-8-6-9-34-38(33)48(4)42(57)53(34)35-14-15-37(54)46-41(35)56)28-12-10-26(11-13-28)21-50-22-27-18-32(36(58-25(2)3)19-31(27)47-50)45-40(55)30-20-44-52-17-7-16-43-39(30)52/h6-9,16-22,25-26,28-29,35H,5,10-15,23-24H2,1-4H3,(H-,45,46,54,55,56)/p+1/b50-21-
• InChIKey: FCBCZEVOHBLERX-OQMLARFNSA-O
• XLogP: 2.54
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166537057) is N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN(C1CCC(/C=[N+]2/C=c3cc(NC(=O)c4cnn5cccnc45)c(OC(C)C)cc3=N2)CC1)C1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C1.

What is the InChIKey of N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FCBCZEVOHBLERX-OQMLARFNSA-O. The full InChI is InChI=1S/C42H47N11O5/c1-5-51(29-23-49(24-29)33-8-6-9-34-38(33)48(4)42(57)53(34)35-14-15-37(54)46-41(35)56)28-12-10-26(11-13-28)21-50-22-27-18-32(36(58-25(2)3)19-31(27)47-50)45-40(55)30-20-44-52-17-7-16-43-39(30)52/h6-9,16-22,25-26,28-29,35H,5,10-15,23-24H2,1-4H3,(H-,45,46,54,55,56)/p+1/b50-21-.

What are the key properties of N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 786.92 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-3-yl]-ethylamino]cyclohexyl]methylidene]-6-propan-2-yloxyindazol-2-ium-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166537057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).