3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C19H20N6O3 — CID 167740957

IUPAC3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4n[nH]c5c4CNC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H20N6O3/c26-16-4-3-15(18(27)22-16)25-9-11-5-10(1-2-12(11)19(25)28)6-21-17-13-7-20-8-14(13)23-24-17/h1-2,5,15,20H,3-4,6-9H2,(H2,21,23,24)(H,22,26,27)
InChIKeyQGQPWRNOZMATRZ-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.39
Rot. Bonds4

About 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740957) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740957
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4n[nH]c5c4CNC5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H20N6O3/c26-16-4-3-15(18(27)22-16)25-9-11-5-10(1-2-12(11)19(25)28)6-21-17-13-7-20-8-14(13)23-24-17/h1-2,5,15,20H,3-4,6-9H2,(H2,21,23,24)(H,22,26,27)
InChIKeyQGQPWRNOZMATRZ-UHFFFAOYSA-N
XLogP0.39
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylamino)methyl]isoindole-1,3-dione
CID 167716432
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718506
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[3-oxo-6-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723774
3-[6-[[[2-methyl-3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716765
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740957) is 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4n[nH]c5c4CNC5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QGQPWRNOZMATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c26-16-4-3-15(18(27)22-16)25-9-11-5-10(1-2-12(11)19(25)28)6-21-17-13-7-20-8-14(13)23-24-17/h1-2,5,15,20H,3-4,6-9H2,(H2,21,23,24)(H,22,26,27).
What are the key properties of 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).