3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O4 — CID 167714424

IUPAC3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCC2(CCOCC2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C23H30N4O4/c24-16-6-7-23(8-10-31-11-9-23)26(13-16)12-15-2-1-3-17-18(15)14-27(22(17)30)19-4-5-20(28)25-21(19)29/h1-3,16,19H,4-14,24H2,(H,25,28,29)
InChIKeyDTCLLNSNTNAVIK-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.92
Rot. Bonds3

About 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714424) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714424
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1CCC2(CCOCC2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C23H30N4O4/c24-16-6-7-23(8-10-31-11-9-23)26(13-16)12-15-2-1-3-17-18(15)14-27(22(17)30)19-4-5-20(28)25-21(19)29/h1-3,16,19H,4-14,24H2,(H,25,28,29)
InChIKeyDTCLLNSNTNAVIK-UHFFFAOYSA-N
XLogP0.92
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[(3-amino-9-oxa-1-azaspiro[4.5]decan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739232
4-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734134
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726631
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739192
3-[7-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738049
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901
3-[5-[(3-amino-8-oxa-1-azaspiro[4.5]decan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734853
3-[7-[[(2S,4S)-4-amino-2-phenylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730641
3-[7-[[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735222

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714424) is 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCC2(CCOCC2)N(Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DTCLLNSNTNAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c24-16-6-7-23(8-10-31-11-9-23)26(13-16)12-15-2-1-3-17-18(15)14-27(22(17)30)19-4-5-20(28)25-21(19)29/h1-3,16,19H,4-14,24H2,(H,25,28,29).
What are the key properties of 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).