potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide

C43H50KN9O4 — CID 166471683

About potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide

potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide (PubChem CID 166471683) has the molecular formula C43H50KN9O4 and a molecular weight of 796.03 g/mol. Its IUPAC name is potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide.

Molecular Properties

• Compound Name: potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide
• PubChem CID: 166471683
• Molecular Formula: C43H50KN9O4
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.36
• IUPAC Name: potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide
• SMILES: CCC#Cc1ccc(C2(C#N)CC3(CC3)C2)cc1/N=C(N)/C=C(\[N-]C)N1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C(CCC=O)C(=O)NC)C4=O)C2)CC1.[K+]
• InChI: InChI=1S/C43H51N9O4.K/c1-4-5-7-30-9-10-31(43(28-44)26-42(27-43)13-14-42)20-35(30)48-37(45)22-38(46-2)50-17-15-49(16-18-50)23-29-24-51(25-29)32-11-12-33-34(21-32)41(56)52(40(33)55)36(8-6-19-53)39(54)47-3;/h9-12,19-22,29,36H,4,6,8,13-18,23-27H2,1-3H3,(H4,45,46,47,48,54);/q;+1/p-1
• InChIKey: CRYCZUXIAOXYGR-UHFFFAOYSA-M
• XLogP: 1.06
• TPSA: 169.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide?

The IUPAC name of potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide (CID 166471683) is potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide.

What is the SMILES notation for potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide?

The canonical SMILES for potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide is CCC#Cc1ccc(C2(C#N)CC3(CC3)C2)cc1/N=C(N)/C=C(\[N-]C)N1CCN(CC2CN(c3ccc4c(c3)C(=O)N(C(CCC=O)C(=O)NC)C4=O)C2)CC1.[K+].

What is the InChIKey of potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide?

The InChIKey is CRYCZUXIAOXYGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H51N9O4.K/c1-4-5-7-30-9-10-31(43(28-44)26-42(27-43)13-14-42)20-35(30)48-37(45)22-38(46-2)50-17-15-49(16-18-50)23-29-24-51(25-29)32-11-12-33-34(21-32)41(56)52(40(33)55)36(8-6-19-53)39(54)47-3;/h9-12,19-22,29,36H,4,6,8,13-18,23-27H2,1-3H3,(H4,45,46,47,48,54);/q;+1/p-1.

What are the key properties of potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide?

potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide has a molecular weight of 796.03 g/mol, XLogP of 1.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide is sourced from PubChem (CID 166471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).