tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C33H47N5O5 — CID 156860774

About tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156860774) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156860774
• Molecular Formula: C33H47N5O5
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.36
• IUPAC Name: tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CNC(=O)OC(C)(C)C.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CC3CCN(CC4CCCCC4)CC3)c21
• InChI: InChI=1S/C27H34N4O3.C6H13NO2/c1-29-25-21(11-10-19-14-16-30(17-15-19)18-20-6-3-2-4-7-20)8-5-9-22(25)31(27(29)34)23-12-13-24(32)28-26(23)33;1-6(2,3)9-5(8)7-4/h5,8-9,19-20,23H,2-4,6-7,12-18H2,1H3,(H,28,32,33);1-4H3,(H,7,8)
• InChIKey: OQNMWTDZTYUHHG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156860774) is tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNC(=O)OC(C)(C)C.Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CC3CCN(CC4CCCCC4)CC3)c21.

What is the InChIKey of tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OQNMWTDZTYUHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.C6H13NO2/c1-29-25-21(11-10-19-14-16-30(17-15-19)18-20-6-3-2-4-7-20)8-5-9-22(25)31(27(29)34)23-12-13-24(32)28-26(23)33;1-6(2,3)9-5(8)7-4/h5,8-9,19-20,23H,2-4,6-7,12-18H2,1H3,(H,28,32,33);1-4H3,(H,7,8).

What are the key properties of tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 593.77 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156860774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).