5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline

C16H23N3O — CID 146398294

IUPAC5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(N3CCN(C4COC4)CC3)c1)CCNC2
InChIInChI=1S/C16H23N3O/c1-2-13-10-17-5-4-15(13)16(3-1)19-8-6-18(7-9-19)14-11-20-12-14/h1-3,14,17H,4-12H2
InChIKeyQBBKMCUBIGESLS-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.85
Rot. Bonds2

About 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline

5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 146398294) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID146398294
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(N3CCN(C4COC4)CC3)c1)CCNC2
InChIInChI=1S/C16H23N3O/c1-2-13-10-17-5-4-15(13)16(3-1)19-8-6-18(7-9-19)14-11-20-12-14/h1-3,14,17H,4-12H2
InChIKeyQBBKMCUBIGESLS-UHFFFAOYSA-N
XLogP0.85
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline (CID 146398294) is 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(N3CCN(C4COC4)CC3)c1)CCNC2.
What is the InChIKey of 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QBBKMCUBIGESLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-13-10-17-5-4-15(13)16(3-1)19-8-6-18(7-9-19)14-11-20-12-14/h1-3,14,17H,4-12H2.
What are the key properties of 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline?
5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 273.38 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 146398294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).