3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

C22H23N3O4 — CID 167288650

IUPAC3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#CC1CCCC1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H23N3O4/c26-19(9-6-14-3-1-2-4-14)23-12-15-5-7-17-16(11-15)13-25(22(17)29)18-8-10-20(27)24-21(18)28/h5,7,11,14,18H,1-4,8,10,12-13H2,(H,23,26)(H,24,27,28)
InChIKeyUEVDCRUCQFTZJH-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.26
Rot. Bonds3

About 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide (PubChem CID 167288650) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
PubChem CID167288650
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#CC1CCCC1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H23N3O4/c26-19(9-6-14-3-1-2-4-14)23-12-15-5-7-17-16(11-15)13-25(22(17)29)18-8-10-20(27)24-21(18)28/h5,7,11,14,18H,1-4,8,10,12-13H2,(H,23,26)(H,24,27,28)
InChIKeyUEVDCRUCQFTZJH-UHFFFAOYSA-N
XLogP1.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.26
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'}

Analyze 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide with MolForge

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[4-(2,2-difluoroethyl)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288498
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)prop-2-ynamide
CID 167288623
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-hydroxy-2-methylphenyl)prop-2-ynamide
CID 167288651
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288657
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-imidazo[1,2-a]pyridin-6-ylprop-2-ynamide
CID 167288970
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
CID 167288645
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The IUPAC name of 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide (CID 167288650) is 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The canonical SMILES for 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is O=C(C#CC1CCCC1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The InChIKey is UEVDCRUCQFTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-19(9-6-14-3-1-2-4-14)23-12-15-5-7-17-16(11-15)13-25(22(17)29)18-8-10-20(27)24-21(18)28/h5,7,11,14,18H,1-4,8,10,12-13H2,(H,23,26)(H,24,27,28).
What are the key properties of 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide has a molecular weight of 393.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 167288650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).