3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

C22H16Cl2N4O4 — CID 167288657

IUPAC3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1cnc(Cl)cc1Cl)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H16Cl2N4O4/c23-16-8-18(24)25-10-13(16)2-5-19(29)26-9-12-1-3-15-14(7-12)11-28(22(15)32)17-4-6-20(30)27-21(17)31/h1,3,7-8,10,17H,4,6,9,11H2,(H,26,29)(H,27,30,31)
InChIKeyLBSYZYYSOZIGIU-UHFFFAOYSA-N
MW471.30 g/mol
LogP1.82
Rot. Bonds3

About 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide

3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide (PubChem CID 167288657) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
PubChem CID167288657
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
SMILESO=C(C#Cc1cnc(Cl)cc1Cl)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H16Cl2N4O4/c23-16-8-18(24)25-10-13(16)2-5-19(29)26-9-12-1-3-15-14(7-12)11-28(22(15)32)17-4-6-20(30)27-21(17)31/h1,3,7-8,10,17H,4,6,9,11H2,(H,26,29)(H,27,30,31)
InChIKeyLBSYZYYSOZIGIU-UHFFFAOYSA-N
XLogP1.82
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-5-yl]methyl]-3-(4-hydroxy-2-methylphenyl)prop-2-ynamide
CID 167288651
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
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
3-cyclopentyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide
CID 167288650
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-imidazo[1,2-a]pyridin-6-ylprop-2-ynamide
CID 167288970
[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]phenyl] 2-methylpropanoate
CID 167288645
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
2,2-dimethylpropanoyloxymethyl 2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-3-oxoprop-1-ynyl]benzoate
CID 167288630
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The IUPAC name of 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) is 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide.
What is the SMILES notation for 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The canonical SMILES for 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is O=C(C#Cc1cnc(Cl)cc1Cl)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
The InChIKey is LBSYZYYSOZIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c23-16-8-18(24)25-10-13(16)2-5-19(29)26-9-12-1-3-15-14(7-12)11-28(22(15)32)17-4-6-20(30)27-21(17)31/h1,3,7-8,10,17H,4,6,9,11H2,(H,26,29)(H,27,30,31).
What are the key properties of 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide?
3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide has a molecular weight of 471.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-3-pyridinyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 167288657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).