3-piperazin-1-yl-4a,8a-dihydroisoquinoline

C13H17N3 — CID 90436659

IUPAC3-piperazin-1-yl-4a,8a-dihydroisoquinoline
SMILESC1=CC2C=NC(N3CCNCC3)=CC2C=C1
InChIInChI=1S/C13H17N3/c1-2-4-12-10-15-13(9-11(12)3-1)16-7-5-14-6-8-16/h1-4,9-12,14H,5-8H2
InChIKeySBVSZIVWZXDCAO-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.18
Rot. Bonds1

About 3-piperazin-1-yl-4a,8a-dihydroisoquinoline

3-piperazin-1-yl-4a,8a-dihydroisoquinoline (PubChem CID 90436659) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-piperazin-1-yl-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name3-piperazin-1-yl-4a,8a-dihydroisoquinoline
PubChem CID90436659
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-piperazin-1-yl-4a,8a-dihydroisoquinoline
SMILESC1=CC2C=NC(N3CCNCC3)=CC2C=C1
InChIInChI=1S/C13H17N3/c1-2-4-12-10-15-13(9-11(12)3-1)16-7-5-14-6-8-16/h1-4,9-12,14H,5-8H2
InChIKeySBVSZIVWZXDCAO-UHFFFAOYSA-N
XLogP1.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-4a,8a-dihydroisoquinoline?
The IUPAC name of 3-piperazin-1-yl-4a,8a-dihydroisoquinoline (CID 90436659) is 3-piperazin-1-yl-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 3-piperazin-1-yl-4a,8a-dihydroisoquinoline?
The canonical SMILES for 3-piperazin-1-yl-4a,8a-dihydroisoquinoline is C1=CC2C=NC(N3CCNCC3)=CC2C=C1.
What is the InChIKey of 3-piperazin-1-yl-4a,8a-dihydroisoquinoline?
The InChIKey is SBVSZIVWZXDCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-4-12-10-15-13(9-11(12)3-1)16-7-5-14-6-8-16/h1-4,9-12,14H,5-8H2.
What are the key properties of 3-piperazin-1-yl-4a,8a-dihydroisoquinoline?
3-piperazin-1-yl-4a,8a-dihydroisoquinoline has a molecular weight of 215.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 90436659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).