tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate

C23H29N7O6 — CID 162489607

IUPACtert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN=[N+]=[N-])CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H29N7O6/c1-23(2,3)36-22(35)29(12-10-25-28-24)11-9-19(32)26-16-6-4-5-14-15(16)13-30(21(14)34)17-7-8-18(31)27-20(17)33/h4-6,17H,7-13H2,1-3H3,(H,26,32)(H,27,31,33)
InChIKeyOQEZWXRLCSPSFQ-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.32
Rot. Bonds8

About tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 162489607) has the molecular formula C23H29N7O6 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID162489607
Molecular FormulaC23H29N7O6
Molecular Weight499.53 g/mol
Exact Mass499.22
IUPAC Nametert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN=[N+]=[N-])CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H29N7O6/c1-23(2,3)36-22(35)29(12-10-25-28-24)11-9-19(32)26-16-6-4-5-14-15(16)13-30(21(14)34)17-7-8-18(31)27-20(17)33/h4-6,17H,7-13H2,1-3H3,(H,26,32)(H,27,31,33)
InChIKeyOQEZWXRLCSPSFQ-UHFFFAOYSA-N
XLogP2.32
TPSA173.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
CID 162489375
tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
CID 162489649
tert-butyl N-[2-(2-aminoethoxy)ethyl]-N-[2-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162489460
3-[2-(2-azidoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 155292305
tert-butyl N-[1-[2-(2-azidoethoxy)ethoxy]-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propan-2-yl]carbamate
CID 168833011
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]-N-(2-propoxyethyl)carbamate
CID 166714911
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]carbamate
CID 168832876
1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea
CID 169161518
tert-butyl N-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]carbamate
CID 162489446
lithium;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-azidopropan-1-amine;5-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;tert-butyl N-(3-aminopropyl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamate;tert-butyl N-(3-azidopropyl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethyl 9-azidononanoate;ethyl 5-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate;ethyl 5-bromopentanoate;methane;hydroxide;hydrate
CID 163982676
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate (CID 162489607) is tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)N(CCN=[N+]=[N-])CCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is OQEZWXRLCSPSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O6/c1-23(2,3)36-22(35)29(12-10-25-28-24)11-9-19(32)26-16-6-4-5-14-15(16)13-30(21(14)34)17-7-8-18(31)27-20(17)33/h4-6,17H,7-13H2,1-3H3,(H,26,32)(H,27,31,33).
What are the key properties of tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 499.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-azidoethyl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 162489607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).