4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine

C54H77FN10O5 — CID 176700062

About 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine

4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine (PubChem CID 176700062) has the molecular formula C54H77FN10O5 and a molecular weight of 965.27 g/mol. Its IUPAC name is 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine.

Molecular Properties

• Compound Name: 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine
• PubChem CID: 176700062
• Molecular Formula: C54H77FN10O5
• Molecular Weight: 965.27 g/mol
• Exact Mass: 964.61
• IUPAC Name: 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine
• SMILES: C=NN.CC(CCC=O)n1c(=O)n(C)c2cc(C#CCN3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(CN)cc78)c6)CC5)CC4)CC3)ccc21.CCCC.CN(F)C=O
• InChI: InChI=1S/C47H59N7O4.C4H10.C2H4FNO.CH4N2/c1-34(6-5-27-55)54-44-13-11-35(29-45(44)50(2)47(54)56)7-4-20-51-21-14-36(15-22-51)32-52-23-16-37(17-24-52)33-53-25-18-40(19-26-53)57-41-9-3-8-39(30-41)46-42-28-38(31-48)10-12-43(42)49-58-46;1-3-4-2;1-4(3)2-5;1-3-2/h3,8-13,27-30,34,36-37,40H,5-6,14-26,31-33,48H2,1-2H3;3-4H2,1-2H3;2H,1H3;1-2H2
• InChIKey: JWNIMDHEXZDGOT-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 173.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.27
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine?

The IUPAC name of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine (CID 176700062) is 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine.

What is the SMILES notation for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine?

The canonical SMILES for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine is C=NN.CC(CCC=O)n1c(=O)n(C)c2cc(C#CCN3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(CN)cc78)c6)CC5)CC4)CC3)ccc21.CCCC.CN(F)C=O.

What is the InChIKey of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine?

The InChIKey is JWNIMDHEXZDGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O4.C4H10.C2H4FNO.CH4N2/c1-34(6-5-27-55)54-44-13-11-35(29-45(44)50(2)47(54)56)7-4-20-51-21-14-36(15-22-51)32-52-23-16-37(17-24-52)33-53-25-18-40(19-26-53)57-41-9-3-8-39(30-41)46-42-28-38(31-48)10-12-43(42)49-58-46;1-3-4-2;1-4(3)2-5;1-3-2/h3,8-13,27-30,34,36-37,40H,5-6,14-26,31-33,48H2,1-2H3;3-4H2,1-2H3;2H,1H3;1-2H2.

What are the key properties of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine?

4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine has a molecular weight of 965.27 g/mol, XLogP of 7.79, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine is sourced from PubChem (CID 176700062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).