2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H33N5O4 — CID 43062318

IUPAC2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C27H33N5O4/c1-18(2)16-22(32-25(33)20-10-6-7-11-21(20)26(32)34)27(35)31-14-12-30(13-15-31)17-23-28-24(29-36-23)19-8-4-3-5-9-19/h3-9,18,20-22H,10-17H2,1-2H3
InChIKeyRCXWROHQEONJFP-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.75
Rot. Bonds7

About 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 43062318) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID43062318
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C27H33N5O4/c1-18(2)16-22(32-25(33)20-10-6-7-11-21(20)26(32)34)27(35)31-14-12-30(13-15-31)17-23-28-24(29-36-23)19-8-4-3-5-9-19/h3-9,18,20-22H,10-17H2,1-2H3
InChIKeyRCXWROHQEONJFP-UHFFFAOYSA-N
XLogP2.75
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119839906
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
(2S)-2-amino-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119839905
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936700
1-[1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylurea
CID 134042168
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 55652028
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 43062318) is 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(C(=O)N1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RCXWROHQEONJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18(2)16-22(32-25(33)20-10-6-7-11-21(20)26(32)34)27(35)31-14-12-30(13-15-31)17-23-28-24(29-36-23)19-8-4-3-5-9-19/h3-9,18,20-22H,10-17H2,1-2H3.
What are the key properties of 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 491.59 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-oxo-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 43062318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).