4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C24H29N7O4 — CID 177052211

IUPAC4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[N-]=[N+]=NCCN1CCC2(CC1)CCN(c1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C24H29N7O4/c25-28-26-10-15-29-11-6-24(7-12-29)8-13-30(14-9-24)17-3-1-2-16-20(17)23(35)31(22(16)34)18-4-5-19(32)27-21(18)33/h1-3,18H,4-15H2,(H,27,32,33)
InChIKeySRWVSUDCBLFSRC-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.08
Rot. Bonds5

About 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177052211) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177052211
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[N-]=[N+]=NCCN1CCC2(CC1)CCN(c1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C24H29N7O4/c25-28-26-10-15-29-11-6-24(7-12-29)8-13-30(14-9-24)17-3-1-2-16-20(17)23(35)31(22(16)34)18-4-5-19(32)27-21(18)33/h1-3,18H,4-15H2,(H,27,32,33)
InChIKeySRWVSUDCBLFSRC-UHFFFAOYSA-N
XLogP2.08
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

4-[3-(azidomethyl)azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171158469
4-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428474
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]acetaldehyde
CID 146599012
2-(2,6-dioxopiperidin-3-yl)-4-(3-oxoazetidin-1-yl)isoindole-1,3-dione
CID 166143101
4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175829262
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351547
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2-methylpentan-2-yl] carbamate
CID 175986980
4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139593569
4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428482
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-N-ethylpropanamide
CID 167088560

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177052211) is 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [N-]=[N+]=NCCN1CCC2(CC1)CCN(c1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2.
What is the InChIKey of 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SRWVSUDCBLFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c25-28-26-10-15-29-11-6-24(7-12-29)8-13-30(14-9-24)17-3-1-2-16-20(17)23(35)31(22(16)34)18-4-5-19(32)27-21(18)33/h1-3,18H,4-15H2,(H,27,32,33).
What are the key properties of 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 479.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2-azidoethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177052211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).