3-tert-butyl-6-piperazin-1-ylisoquinoline

C17H23N3 — CID 155245181

IUPAC3-tert-butyl-6-piperazin-1-ylisoquinoline
SMILESCC(C)(C)c1cc2cc(N3CCNCC3)ccc2cn1
InChIInChI=1S/C17H23N3/c1-17(2,3)16-11-14-10-15(5-4-13(14)12-19-16)20-8-6-18-7-9-20/h4-5,10-12,18H,6-9H2,1-3H3
InChIKeyQFJZDPAOLUBKGJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.94
Rot. Bonds1

About 3-tert-butyl-6-piperazin-1-ylisoquinoline

3-tert-butyl-6-piperazin-1-ylisoquinoline (PubChem CID 155245181) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-tert-butyl-6-piperazin-1-ylisoquinoline.

Molecular Properties

Compound Name3-tert-butyl-6-piperazin-1-ylisoquinoline
PubChem CID155245181
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-tert-butyl-6-piperazin-1-ylisoquinoline
SMILESCC(C)(C)c1cc2cc(N3CCNCC3)ccc2cn1
InChIInChI=1S/C17H23N3/c1-17(2,3)16-11-14-10-15(5-4-13(14)12-19-16)20-8-6-18-7-9-20/h4-5,10-12,18H,6-9H2,1-3H3
InChIKeyQFJZDPAOLUBKGJ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-piperazin-1-ylisoquinoline?
The IUPAC name of 3-tert-butyl-6-piperazin-1-ylisoquinoline (CID 155245181) is 3-tert-butyl-6-piperazin-1-ylisoquinoline.
What is the SMILES notation for 3-tert-butyl-6-piperazin-1-ylisoquinoline?
The canonical SMILES for 3-tert-butyl-6-piperazin-1-ylisoquinoline is CC(C)(C)c1cc2cc(N3CCNCC3)ccc2cn1.
What is the InChIKey of 3-tert-butyl-6-piperazin-1-ylisoquinoline?
The InChIKey is QFJZDPAOLUBKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2,3)16-11-14-10-15(5-4-13(14)12-19-16)20-8-6-18-7-9-20/h4-5,10-12,18H,6-9H2,1-3H3.
What are the key properties of 3-tert-butyl-6-piperazin-1-ylisoquinoline?
3-tert-butyl-6-piperazin-1-ylisoquinoline has a molecular weight of 269.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-piperazin-1-ylisoquinoline is sourced from PubChem (CID 155245181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).