5-(3-tert-butylpiperazin-1-yl)isoquinoline

C17H23N3 — CID 64924272

IUPAC5-(3-tert-butylpiperazin-1-yl)isoquinoline
SMILESCC(C)(C)C1CN(c2cccc3cnccc23)CCN1
InChIInChI=1S/C17H23N3/c1-17(2,3)16-12-20(10-9-19-16)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16,19H,9-10,12H2,1-3H3
InChIKeyMDCCVUZMFXWELQ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.06
Rot. Bonds1

About 5-(3-tert-butylpiperazin-1-yl)isoquinoline

5-(3-tert-butylpiperazin-1-yl)isoquinoline (PubChem CID 64924272) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-(3-tert-butylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name5-(3-tert-butylpiperazin-1-yl)isoquinoline
PubChem CID64924272
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-(3-tert-butylpiperazin-1-yl)isoquinoline
SMILESCC(C)(C)C1CN(c2cccc3cnccc23)CCN1
InChIInChI=1S/C17H23N3/c1-17(2,3)16-12-20(10-9-19-16)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16,19H,9-10,12H2,1-3H3
InChIKeyMDCCVUZMFXWELQ-UHFFFAOYSA-N
XLogP3.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
3-tert-butyl-1-(3-chloro-2-fluorophenyl)piperazine
CID 64925681
5-pyrrolidin-1-ylisoquinoline
CID 82582558
5-(3,3-diethylpiperazin-1-yl)isoquinoline
CID 64924668
2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923607
3-tert-butyl-1-(2,6-dichlorophenyl)piperazine
CID 65499109
5-(2,5-dimethylpiperazin-1-yl)isoquinoline
CID 64936926
8-piperazin-1-ylisoquinoline
CID 21070960
3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one
CID 154839340
N-[(1-isoquinolin-5-ylpyrrolidin-3-yl)methyl]-2-methylpropan-1-amine
CID 62512922

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylpiperazin-1-yl)isoquinoline?
The IUPAC name of 5-(3-tert-butylpiperazin-1-yl)isoquinoline (CID 64924272) is 5-(3-tert-butylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 5-(3-tert-butylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 5-(3-tert-butylpiperazin-1-yl)isoquinoline is CC(C)(C)C1CN(c2cccc3cnccc23)CCN1.
What is the InChIKey of 5-(3-tert-butylpiperazin-1-yl)isoquinoline?
The InChIKey is MDCCVUZMFXWELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2,3)16-12-20(10-9-19-16)15-6-4-5-13-11-18-8-7-14(13)15/h4-8,11,16,19H,9-10,12H2,1-3H3.
What are the key properties of 5-(3-tert-butylpiperazin-1-yl)isoquinoline?
5-(3-tert-butylpiperazin-1-yl)isoquinoline has a molecular weight of 269.39 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 64924272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).