N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide

C21H24FN5O5 — CID 171158263

IUPACN-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H24FN5O5/c22-14-8-12-13(21(32)27(20(12)31)15-3-4-17(28)25-19(15)30)9-16(14)26-7-1-2-11(10-26)18(29)24-6-5-23/h8-9,11,15H,1-7,10,23H2,(H,24,29)(H,25,28,30)
InChIKeySOFVWNDKIXQIKP-UHFFFAOYSA-N
MW445.45 g/mol
LogP-0.48
Rot. Bonds5

About N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide

N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide (PubChem CID 171158263) has the molecular formula C21H24FN5O5 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
PubChem CID171158263
Molecular FormulaC21H24FN5O5
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC NameN-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H24FN5O5/c22-14-8-12-13(21(32)27(20(12)31)15-3-4-17(28)25-19(15)30)9-16(14)26-7-1-2-11(10-26)18(29)24-6-5-23/h8-9,11,15H,1-7,10,23H2,(H,24,29)(H,25,28,30)
InChIKeySOFVWNDKIXQIKP-UHFFFAOYSA-N
XLogP-0.48
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[3-(methylaminomethyl)piperidin-1-yl]isoindole-1,3-dione
CID 171158257
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]acetic acid
CID 171158239
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetamide
CID 175947990
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171158232
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[(3S)-3-methylpiperazin-1-yl]isoindole-1,3-dione;hydrochloride
CID 171705556
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(2-oxo-7-azaspiro[3.5]nonan-7-yl)isoindole-1,3-dione
CID 169258057
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxyacetaldehyde
CID 171481270
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175661175

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide (CID 171158263) is N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide is NCCNC(=O)C1CCCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide?
The InChIKey is SOFVWNDKIXQIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5/c22-14-8-12-13(21(32)27(20(12)31)15-3-4-17(28)25-19(15)30)9-16(14)26-7-1-2-11(10-26)18(29)24-6-5-23/h8-9,11,15H,1-7,10,23H2,(H,24,29)(H,25,28,30).
What are the key properties of N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide?
N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide has a molecular weight of 445.45 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 171158263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).