2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

C19H27N3O — CID 21129747

IUPAC2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc3c(c2)C(=O)N(C2CCCCC2)C3)CC1
InChIInChI=1S/C19H27N3O/c1-20-9-11-21(12-10-20)17-8-7-15-14-22(19(23)18(15)13-17)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeyFOWNKTZSHDWGDF-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.73
Rot. Bonds2

About 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one

2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 21129747) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID21129747
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCN1CCN(c2ccc3c(c2)C(=O)N(C2CCCCC2)C3)CC1
InChIInChI=1S/C19H27N3O/c1-20-9-11-21(12-10-20)17-8-7-15-14-22(19(23)18(15)13-17)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeyFOWNKTZSHDWGDF-UHFFFAOYSA-N
XLogP2.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one (CID 21129747) is 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is CN1CCN(c2ccc3c(c2)C(=O)N(C2CCCCC2)C3)CC1.
What is the InChIKey of 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is FOWNKTZSHDWGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-20-9-11-21(12-10-20)17-8-7-15-14-22(19(23)18(15)13-17)16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14H2,1H3.
What are the key properties of 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one?
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 313.45 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 21129747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).