tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate

C30H40N4O6 — CID 168832718

About tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate

tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate (PubChem CID 168832718) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate
• PubChem CID: 168832718
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCOCCC#Cc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1
• InChI: InChI=1S/C30H40N4O6/c1-30(2,3)40-29(38)33(22-12-10-21(31)11-13-22)16-18-39-17-5-4-7-20-8-6-9-23-24(20)19-34(28(23)37)25-14-15-26(35)32-27(25)36/h6,8-9,21-22,25H,5,10-19,31H2,1-3H3,(H,32,35,36)/t21?,22?,25-/m0/s1
• InChIKey: OXJQHCSCWSTVKX-OWWUNANSSA-N
• XLogP: 2.71
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate (CID 168832718) is tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOCCC#Cc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1.

What is the InChIKey of tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

The InChIKey is OXJQHCSCWSTVKX-OWWUNANSSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-30(2,3)40-29(38)33(22-12-10-21(31)11-13-22)16-18-39-17-5-4-7-20-8-6-9-23-24(20)19-34(28(23)37)25-14-15-26(35)32-27(25)36/h6,8-9,21-22,25H,5,10-19,31H2,1-3H3,(H,32,35,36)/t21?,22?,25-/m0/s1.

What are the key properties of tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate?

tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminocyclohexyl)-N-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethyl]carbamate is sourced from PubChem (CID 168832718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).