1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea

C26H25N7O4 — CID 176565134

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cnc(-c2cccnc2)cn1
InChIInChI=1S/C26H25N7O4/c1-26(2,21-13-28-19(12-29-21)15-4-3-9-27-11-15)32-25(37)30-17-5-6-18-16(10-17)14-33(24(18)36)20-7-8-22(34)31-23(20)35/h3-6,9-13,20H,7-8,14H2,1-2H3,(H2,30,32,37)(H,31,34,35)
InChIKeyWXQWJBBIZZUMID-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea (PubChem CID 176565134) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea
PubChem CID176565134
Molecular FormulaC26H25N7O4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cnc(-c2cccnc2)cn1
InChIInChI=1S/C26H25N7O4/c1-26(2,21-13-28-19(12-29-21)15-4-3-9-27-11-15)32-25(37)30-17-5-6-18-16(10-17)14-33(24(18)36)20-7-8-22(34)31-23(20)35/h3-6,9-13,20H,7-8,14H2,1-2H3,(H2,30,32,37)(H,31,34,35)
InChIKeyWXQWJBBIZZUMID-UHFFFAOYSA-N
XLogP2.36
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea with MolForge

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Related Compounds

1-[2-[5-(3-cyanophenyl)pyrazin-2-yl]propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176565014
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(3,4-dipyridin-3-ylphenyl)propan-2-yl]urea
CID 176565007
1-[2-(3,5-dimethyl-4-pyridin-3-ylphenyl)propan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176564968
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-[4-[4-(trifluoromethyl)-3-pyridinyl]phenyl]propan-2-yl]urea
CID 176565031
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]urea
CID 176565071
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
CID 166426747
3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819471
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea
CID 176565048
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 177187864
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea (CID 176565134) is 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1cnc(-c2cccnc2)cn1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea?
The InChIKey is WXQWJBBIZZUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-26(2,21-13-28-19(12-29-21)15-4-3-9-27-11-15)32-25(37)30-17-5-6-18-16(10-17)14-33(24(18)36)20-7-8-22(34)31-23(20)35/h3-6,9-13,20H,7-8,14H2,1-2H3,(H2,30,32,37)(H,31,34,35).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea?
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea has a molecular weight of 499.53 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-(5-pyridin-3-ylpyrazin-2-yl)propan-2-yl]urea is sourced from PubChem (CID 176565134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).