2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H30N2O3 — CID 2912759

IUPAC2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCCN1C(=O)C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3
InChIKeyUGWSTAVZBJNYSZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.17
Rot. Bonds4

About 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2912759) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2912759
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCCN1C(=O)C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3
InChIKeyUGWSTAVZBJNYSZ-UHFFFAOYSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6582908
(3aS,7aS)-2-[(2S)-1-oxo-3-phenyl-1-(2-phenyl-4,5-dihydroimidazol-1-yl)propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51523005
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
CID 2285252
(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11946955
2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 23376206
(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98137697
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 40791547
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2912759) is 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCCCN1C(=O)C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UGWSTAVZBJNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3.
What are the key properties of 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 382.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2912759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).