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

C21H26N4O3 — CID 167718145

IUPAC3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1C1CC1
InChIInChI=1S/C21H26N4O3/c22-16-11-24(10-15(16)12-4-5-12)8-13-2-1-3-14-9-25(21(28)19(13)14)17-6-7-18(26)23-20(17)27/h1-3,12,15-17H,4-11,22H2,(H,23,26,27)/t15-,16+,17?/m0/s1
InChIKeyYXGZEKSQCBKRGO-RTKIROINSA-N
MW382.46 g/mol
LogP0.62
Rot. Bonds4

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

3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718145) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718145
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1C1CC1
InChIInChI=1S/C21H26N4O3/c22-16-11-24(10-15(16)12-4-5-12)8-13-2-1-3-14-9-25(21(28)19(13)14)17-6-7-18(26)23-20(17)27/h1-3,12,15-17H,4-11,22H2,(H,23,26,27)/t15-,16+,17?/m0/s1
InChIKeyYXGZEKSQCBKRGO-RTKIROINSA-N
XLogP0.62
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[(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
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
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-(3,8-diazabicyclo[4.2.0]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734119
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-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724445
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720588
3-[4-[[[(1S,2R)-2-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715603

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718145) is 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-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-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1C1CC1.
What is the InChIKey of 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YXGZEKSQCBKRGO-RTKIROINSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-16-11-24(10-15(16)12-4-5-12)8-13-2-1-3-14-9-25(21(28)19(13)14)17-6-7-18(26)23-20(17)27/h1-3,12,15-17H,4-11,22H2,(H,23,26,27)/t15-,16+,17?/m0/s1.
What are the key properties of 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).