tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate

C30H37N7O5 — CID 176621782

About tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate

tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate (PubChem CID 176621782) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate
• PubChem CID: 176621782
• Molecular Formula: C30H37N7O5
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• IUPAC Name: tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C1CCC(N=[N+]=[N-])CC1)C1CN(CC#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C30H37N7O5/c1-30(2,3)42-29(41)37(22-9-7-21(8-10-22)33-34-31)23-17-35(18-23)14-4-5-19-6-11-24-20(15-19)16-36(28(24)40)25-12-13-26(38)32-27(25)39/h6,11,15,21-23,25H,7-10,12-14,16-18H2,1-3H3,(H,32,38,39)
• InChIKey: BCODESGMMSJYRU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 148.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate (CID 176621782) is tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)N(C1CCC(N=[N+]=[N-])CC1)C1CN(CC#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate?

The InChIKey is BCODESGMMSJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-30(2,3)42-29(41)37(22-9-7-21(8-10-22)33-34-31)23-17-35(18-23)14-4-5-19-6-11-24-20(15-19)16-36(28(24)40)25-12-13-26(38)32-27(25)39/h6,11,15,21-23,25H,7-10,12-14,16-18H2,1-3H3,(H,32,38,39).

What are the key properties of tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate?

tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate has a molecular weight of 575.67 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-azidocyclohexyl)-N-[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 176621782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).