3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C16H15N3O3 — CID 156508011

IUPAC3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#CCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H15N3O3/c1-2-7-17-11-3-4-12-10(8-11)9-19(16(12)22)13-5-6-14(20)18-15(13)21/h1,3-4,8,13,17H,5-7,9H2,(H,18,20,21)
InChIKeyCCPYGERHHKUTDT-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.49
Rot. Bonds3

About 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156508011) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156508011
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#CCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H15N3O3/c1-2-7-17-11-3-4-12-10(8-11)9-19(16(12)22)13-5-6-14(20)18-15(13)21/h1,3-4,8,13,17H,5-7,9H2,(H,18,20,21)
InChIKeyCCPYGERHHKUTDT-UHFFFAOYSA-N
XLogP0.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
3-[6-[(3-methoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819511
tert-butyl 2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]piperidine-1-carboxylate
CID 162470367
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
3-[3-oxo-6-(3-piperidin-4-ylpropylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146526560
3-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168899316
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylpropane-1-sulfonamide
CID 167779417
3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150009836
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156508011) is 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is C#CCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CCPYGERHHKUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-7-17-11-3-4-12-10(8-11)9-19(16(12)22)13-5-6-14(20)18-15(13)21/h1,3-4,8,13,17H,5-7,9H2,(H,18,20,21).
What are the key properties of 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 297.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156508011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).