N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne

C19H21N3O4 — CID 156793826

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne
SMILESC#CCCC.O=CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13N3O4.C5H8/c18-7-15-10-3-1-2-8-9(10)6-17(14(8)21)11-4-5-12(19)16-13(11)20;1-3-5-4-2/h1-3,7,11H,4-6H2,(H,15,18)(H,16,19,20);1H,4-5H2,2H3
InChIKeyDXQOTGNYVGFLID-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.44
Rot. Bonds4

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne (PubChem CID 156793826) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne
PubChem CID156793826
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne
SMILESC#CCCC.O=CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C14H13N3O4.C5H8/c18-7-15-10-3-1-2-8-9(10)6-17(14(8)21)11-4-5-12(19)16-13(11)20;1-3-5-4-2/h1-3,7,11H,4-6H2,(H,15,18)(H,16,19,20);1H,4-5H2,2H3
InChIKeyDXQOTGNYVGFLID-UHFFFAOYSA-N
XLogP1.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]azetidine-1-carbonyl]phenyl]formamide
CID 138611897
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
N-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidine-1-carbonyl]phenyl]formamide
CID 138611916

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne (CID 156793826) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne is C#CCCC.O=CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne?
The InChIKey is DXQOTGNYVGFLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4.C5H8/c18-7-15-10-3-1-2-8-9(10)6-17(14(8)21)11-4-5-12(19)16-13(11)20;1-3-5-4-2/h1-3,7,11H,4-6H2,(H,15,18)(H,16,19,20);1H,4-5H2,2H3.
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne has a molecular weight of 355.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]formamide;pent-1-yne is sourced from PubChem (CID 156793826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).