3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H22N6O5 — CID 167931240

IUPAC3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC1CCN(C(=O)c2cn(-c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C21H22N6O5/c1-32-12-7-8-25(9-12)21(31)15-11-27(24-23-15)16-4-2-3-13-14(16)10-26(20(13)30)17-5-6-18(28)22-19(17)29/h2-4,11-12,17H,5-10H2,1H3,(H,22,28,29)
InChIKeyDZZRDZLLDQFQPA-UHFFFAOYSA-N
MW438.44 g/mol
LogP-0.11
Rot. Bonds4

About 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167931240) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167931240
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC1CCN(C(=O)c2cn(-c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C1
InChIInChI=1S/C21H22N6O5/c1-32-12-7-8-25(9-12)21(31)15-11-27(24-23-15)16-4-2-3-13-14(16)10-26(20(13)30)17-5-6-18(28)22-19(17)29/h2-4,11-12,17H,5-10H2,1H3,(H,22,28,29)
InChIKeyDZZRDZLLDQFQPA-UHFFFAOYSA-N
XLogP-0.11
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 5-0.11
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

methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate
CID 167939195
3-[7-[4-(1-aminocyclobutyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780386
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171705617
3-[3-oxo-5-[4-(3-propan-2-yloxypiperidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167982946
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 171705616
3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166423035
3-[5-[4-[7-(difluoromethyl)-1,4-oxazepane-4-carbonyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167803535
3-[5-[4-(7-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167836941
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
3-[3-oxo-7-(3-piperidin-1-ylazetidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174065870

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167931240) is 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC1CCN(C(=O)c2cn(-c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn2)C1.
What is the InChIKey of 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DZZRDZLLDQFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-32-12-7-8-25(9-12)21(31)15-11-27(24-23-15)16-4-2-3-13-14(16)10-26(20(13)30)17-5-6-18(28)22-19(17)29/h2-4,11-12,17H,5-10H2,1H3,(H,22,28,29).
What are the key properties of 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.44 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167931240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).