4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione

C18H22N4O3 — CID 178083171

IUPAC4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N([C@H]1CCCN(C(=O)N3CCCC3)C1)C2=O
InChIInChI=1S/C18H22N4O3/c19-14-7-3-6-13-15(14)17(24)22(16(13)23)12-5-4-10-21(11-12)18(25)20-8-1-2-9-20/h3,6-7,12H,1-2,4-5,8-11,19H2/t12-/m0/s1
InChIKeyPCHLFTFNAICBAS-LBPRGKRZSA-N
MW342.40 g/mol
LogP1.54
Rot. Bonds1

About 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione

4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione (PubChem CID 178083171) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione
PubChem CID178083171
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N([C@H]1CCCN(C(=O)N3CCCC3)C1)C2=O
InChIInChI=1S/C18H22N4O3/c19-14-7-3-6-13-15(14)17(24)22(16(13)23)12-5-4-10-21(11-12)18(25)20-8-1-2-9-20/h3,6-7,12H,1-2,4-5,8-11,19H2/t12-/m0/s1
InChIKeyPCHLFTFNAICBAS-LBPRGKRZSA-N
XLogP1.54
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(3R)-1-[hydroxy(methoxy)methyl]piperidin-3-yl]isoindole-1,3-dione
CID 178083167
4-amino-2-[(3R)-1-pyridin-2-ylpiperidin-3-yl]isoindole-1,3-dione
CID 178083138
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
4-chloro-2-[1-(3-methylbutanoyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 113082847
2-cyclohexyl-4-piperidin-1-ylisoindole-1,3-dione
CID 139204663
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813
2-(1-ethylpiperidin-3-yl)isoindole-1,3-dione
CID 21405570
4-chloro-2-[1-(4-methoxybenzoyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 113082863
2-(1-propanoylpyrrolidin-3-yl)isoindole-1,3-dione
CID 113082746
4-amino-2-piperidin-1-ylisoindole-1,3-dione
CID 83026584

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione (CID 178083171) is 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N([C@H]1CCCN(C(=O)N3CCCC3)C1)C2=O.
What is the InChIKey of 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione?
The InChIKey is PCHLFTFNAICBAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-14-7-3-6-13-15(14)17(24)22(16(13)23)12-5-4-10-21(11-12)18(25)20-8-1-2-9-20/h3,6-7,12H,1-2,4-5,8-11,19H2/t12-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione?
4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione has a molecular weight of 342.40 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 178083171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).