1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide

C23H21N9O4 — CID 167939718

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC5CN(c6ccncn6)C5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N9O4/c33-20-4-3-18(22(35)27-20)31-8-13-1-2-15(7-16(13)23(31)36)32-11-17(28-29-32)21(34)26-14-9-30(10-14)19-5-6-24-12-25-19/h1-2,5-7,11-12,14,18H,3-4,8-10H2,(H,26,34)(H,27,33,35)
InChIKeyIHCMDQZSAXXNMV-UHFFFAOYSA-N
MW487.48 g/mol
LogP-0.56
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide (PubChem CID 167939718) has the molecular formula C23H21N9O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide
PubChem CID167939718
Molecular FormulaC23H21N9O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide
SMILESO=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC5CN(c6ccncn6)C5)nn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N9O4/c33-20-4-3-18(22(35)27-20)31-8-13-1-2-15(7-16(13)23(31)36)32-11-17(28-29-32)21(34)26-14-9-30(10-14)19-5-6-24-12-25-19/h1-2,5-7,11-12,14,18H,3-4,8-10H2,(H,26,34)(H,27,33,35)
InChIKeyIHCMDQZSAXXNMV-UHFFFAOYSA-N
XLogP-0.56
TPSA155.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[2-(1,3-thiazol-2-yl)propan-2-yl]triazole-4-carboxamide
CID 167940979
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 167938886
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1R,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]triazole-4-carboxamide
CID 167746602
N-(2,3-dihydro-1H-indol-6-ylmethyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167990087
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167924410
N-(2-carbamoyl-4-methylphenyl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167821903
3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167952298
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[1-(4-hydroxyoxan-4-yl)ethyl]triazole-4-carboxamide
CID 167866102
3-[3-oxo-5-[4-(7-oxo-6,9-diazaspiro[4.5]decane-9-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167936051
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(3-ethyl-5-fluoro-2-methylphenyl)triazole-4-carboxamide
CID 167796084
N-(1-cyclobutyl-3-methylpyrazol-4-yl)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]triazole-4-carboxamide
CID 167912534
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-[(1-hydroxy-3-methylcyclohexyl)methyl]triazole-4-carboxamide
CID 167908649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide (CID 167939718) is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)NC5CN(c6ccncn6)C5)nn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide?
The InChIKey is IHCMDQZSAXXNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O4/c33-20-4-3-18(22(35)27-20)31-8-13-1-2-15(7-16(13)23(31)36)32-11-17(28-29-32)21(34)26-14-9-30(10-14)19-5-6-24-12-25-19/h1-2,5-7,11-12,14,18H,3-4,8-10H2,(H,26,34)(H,27,33,35).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide?
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide has a molecular weight of 487.48 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(1-pyrimidin-4-ylazetidin-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 167939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).