[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone

C23H33N3O — CID 69481058

IUPAC[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone
SMILESCC(C)C1C=C(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)CCC1
InChIInChI=1S/C23H33N3O/c1-17(2)18-5-4-6-19(13-18)23(27)26-15-20-7-8-22(14-21(20)16-26)25-11-9-24(3)10-12-25/h7-8,13-14,17-18H,4-6,9-12,15-16H2,1-3H3
InChIKeyHCLJCESPAAPBLI-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.66
Rot. Bonds3

About [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone

[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone (PubChem CID 69481058) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone
PubChem CID69481058
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone
SMILESCC(C)C1C=C(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)CCC1
InChIInChI=1S/C23H33N3O/c1-17(2)18-5-4-6-19(13-18)23(27)26-15-20-7-8-22(14-21(20)16-26)25-11-9-24(3)10-12-25/h7-8,13-14,17-18H,4-6,9-12,15-16H2,1-3H3
InChIKeyHCLJCESPAAPBLI-UHFFFAOYSA-N
XLogP3.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 143655183
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 130414754
2-methyl-5-pyrrolidin-1-yl-1,3-dihydroisoindole
CID 168515104
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168
(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143655097
2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 175633446
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 155719568
(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
CID 130400440
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone?
The IUPAC name of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone (CID 69481058) is [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone.
What is the SMILES notation for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone?
The canonical SMILES for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone is CC(C)C1C=C(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)CCC1.
What is the InChIKey of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone?
The InChIKey is HCLJCESPAAPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-17(2)18-5-4-6-19(13-18)23(27)26-15-20-7-8-22(14-21(20)16-26)25-11-9-24(3)10-12-25/h7-8,13-14,17-18H,4-6,9-12,15-16H2,1-3H3.
What are the key properties of [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone?
[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone has a molecular weight of 367.54 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-(3-propan-2-ylcyclohexen-1-yl)methanone is sourced from PubChem (CID 69481058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).