tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate

C24H32N4O6 — CID 138728338

About tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate (PubChem CID 138728338) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
• PubChem CID: 138728338
• Molecular Formula: C24H32N4O6
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
• SMILES: CN(CCOCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(O)NC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H32N4O6/c1-24(2,3)34-23(32)26(4)13-15-33-14-7-9-16-8-6-10-17-20(16)27(5)22(31)28(17)18-11-12-19(29)25-21(18)30/h6,8,10,18-19,29H,11-15H2,1-5H3,(H,25,30)
• InChIKey: KUDJPRHVNOCQNX-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate (CID 138728338) is tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate is CN(CCOCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(O)NC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate?

The InChIKey is KUDJPRHVNOCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-24(2,3)34-23(32)26(4)13-15-33-14-7-9-16-8-6-10-17-20(16)27(5)22(31)28(17)18-11-12-19(29)25-21(18)30/h6,8,10,18-19,29H,11-15H2,1-5H3,(H,25,30).

What are the key properties of tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate has a molecular weight of 472.54 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 138728338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).