3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N6O3 — CID 167716419

IUPAC3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nccc1[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1N
InChIInChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)15-11-27(12-16(15)23)9-13-3-2-4-14-10-28(22(31)20(13)14)18-5-6-19(29)25-21(18)30/h2-4,7-8,15-16,18H,5-6,9-12,23H2,1H3,(H,25,29,30)/t15-,16-,18?/m1/s1
InChIKeyUGELJEWRZZBQGG-JNIOUFIGSA-N
MW422.49 g/mol
LogP0.11
Rot. Bonds4

About 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716419) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716419
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nccc1[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1N
InChIInChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)15-11-27(12-16(15)23)9-13-3-2-4-14-10-28(22(31)20(13)14)18-5-6-19(29)25-21(18)30/h2-4,7-8,15-16,18H,5-6,9-12,23H2,1H3,(H,25,29,30)/t15-,16-,18?/m1/s1
InChIKeyUGELJEWRZZBQGG-JNIOUFIGSA-N
XLogP0.11
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719887
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715457
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[4-[[3-(ethylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729479
3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724076
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[4-[[3-(hydroxymethyl)-3-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724508

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716419) is 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nccc1[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1N.
What is the InChIKey of 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UGELJEWRZZBQGG-JNIOUFIGSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-17(7-8-24-26)15-11-27(12-16(15)23)9-13-3-2-4-14-10-28(22(31)20(13)14)18-5-6-19(29)25-21(18)30/h2-4,7-8,15-16,18H,5-6,9-12,23H2,1H3,(H,25,29,30)/t15-,16-,18?/m1/s1.
What are the key properties of 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 422.49 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).