3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H23N5O5 — CID 176972096

IUPAC3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC1=CC=CC2C=C(c3cn(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)nn3)COC12
InChIInChI=1S/C25H23N5O5/c1-34-21-4-2-3-14-9-16(13-35-23(14)21)19-12-30(28-27-19)17-5-6-18-15(10-17)11-29(25(18)33)20-7-8-22(31)26-24(20)32/h2-6,9-10,12,14,20,23H,7-8,11,13H2,1H3,(H,26,31,32)
InChIKeyPASCONTZVRLUQA-UHFFFAOYSA-N
MW473.49 g/mol
LogP1.53
Rot. Bonds4

About 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176972096) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176972096
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC1=CC=CC2C=C(c3cn(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)nn3)COC12
InChIInChI=1S/C25H23N5O5/c1-34-21-4-2-3-14-9-16(13-35-23(14)21)19-12-30(28-27-19)17-5-6-18-15(10-17)11-29(25(18)33)20-7-8-22(31)26-24(20)32/h2-6,9-10,12,14,20,23H,7-8,11,13H2,1H3,(H,26,31,32)
InChIKeyPASCONTZVRLUQA-UHFFFAOYSA-N
XLogP1.53
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167751325
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
CID 176972047
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167828580
3-[6-[4-(1-methylpyrrolidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783168
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176972096) is 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC1=CC=CC2C=C(c3cn(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)nn3)COC12.
What is the InChIKey of 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PASCONTZVRLUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-34-21-4-2-3-14-9-16(13-35-23(14)21)19-12-30(28-27-19)17-5-6-18-15(10-17)11-29(25(18)33)20-7-8-22(31)26-24(20)32/h2-6,9-10,12,14,20,23H,7-8,11,13H2,1H3,(H,26,31,32).
What are the key properties of 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.49 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(8-methoxy-4a,8a-dihydro-2H-chromen-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176972096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).