6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one

C16H23N3O — CID 117436557

IUPAC6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(CN3CCNCC3)cc2C1=O
InChIInChI=1S/C16H23N3O/c1-12(2)19-11-14-4-3-13(9-15(14)16(19)20)10-18-7-5-17-6-8-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyBDFFNSKDBOSSFB-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.46
Rot. Bonds3

About 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one

6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 117436557) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
PubChem CID117436557
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)N1Cc2ccc(CN3CCNCC3)cc2C1=O
InChIInChI=1S/C16H23N3O/c1-12(2)19-11-14-4-3-13(9-15(14)16(19)20)10-18-7-5-17-6-8-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3
InChIKeyBDFFNSKDBOSSFB-UHFFFAOYSA-N
XLogP1.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-hydroxypropyl)-2-propan-2-yl-3H-isoindol-1-one
CID 117338410
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
5-(piperazin-1-ylmethyl)-1-propan-2-ylpyridin-2-one
CID 82510622
3-methyl-6-(piperazin-1-ylmethyl)-1-propan-2-yl-2,3-dihydroindole
CID 117203743
2-propan-2-yl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117363194
3,3-dimethyl-5-(piperazin-1-ylmethyl)-1H-indol-2-one
CID 82484213
1-[(4-methyl-3-phenylphenyl)methyl]piperazine
CID 117420356
2-methyl-5-(piperazin-1-ylmethyl)-1-propan-2-ylindole
CID 117204577
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
4-(piperazin-1-ylmethyl)-1H-pyridin-2-one
CID 82505119
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
1-(3,4-dihydro-2H-thiochromen-7-ylmethyl)piperazine
CID 117374723

Frequently Asked Questions

What is the IUPAC name of 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one (CID 117436557) is 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one is CC(C)N1Cc2ccc(CN3CCNCC3)cc2C1=O.
What is the InChIKey of 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is BDFFNSKDBOSSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(2)19-11-14-4-3-13(9-15(14)16(19)20)10-18-7-5-17-6-8-18/h3-4,9,12,17H,5-8,10-11H2,1-2H3.
What are the key properties of 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one?
6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 273.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(piperazin-1-ylmethyl)-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 117436557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).