3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30N6O3 — CID 166422935

IUPAC3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCN(CCC)c1ccc(-c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)cc1
InChIInChI=1S/C27H30N6O3/c1-3-13-31(14-4-2)20-8-5-18(6-9-20)23-17-33(30-29-23)21-10-7-19-16-32(27(36)22(19)15-21)24-11-12-25(34)28-26(24)35/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3,(H,28,34,35)
InChIKeyGXGVBWHQSPMPMR-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.32
Rot. Bonds8

About 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166422935) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166422935
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCN(CCC)c1ccc(-c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)cc1
InChIInChI=1S/C27H30N6O3/c1-3-13-31(14-4-2)20-8-5-18(6-9-20)23-17-33(30-29-23)21-10-7-19-16-32(27(36)22(19)15-21)24-11-12-25(34)28-26(24)35/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3,(H,28,34,35)
InChIKeyGXGVBWHQSPMPMR-UHFFFAOYSA-N
XLogP3.32
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422971
3-[5-[4-(2,2-dimethylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418587
3-[5-(4-isoquinolin-6-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167841411
3-[3-oxo-5-[4-[(4-phenylimidazol-1-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780794
3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167771460
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
3-[3-oxo-5-[4-[(2-oxopiperidin-3-yl)methyl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167848269
3-[5-[4-(2-cyclopropyl-2-hydroxyethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167878992
3-[5-[4-[4-(hydroxymethyl)-2,2,4-trimethylpyrrolidine-1-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167918996
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-pent-4-yn-2-yltriazole-4-carboxamide
CID 167951899
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
1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
CID 167871865

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166422935) is 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCN(CCC)c1ccc(-c2cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn2)cc1.
What is the InChIKey of 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GXGVBWHQSPMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-13-31(14-4-2)20-8-5-18(6-9-20)23-17-33(30-29-23)21-10-7-19-16-32(27(36)22(19)15-21)24-11-12-25(34)28-26(24)35/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3,(H,28,34,35).
What are the key properties of 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 486.58 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-(dipropylamino)phenyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166422935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).