3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline

C20H21N3O — CID 13025573

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C20H21N3O/c1-24-19-9-5-4-8-18(19)22-10-12-23(13-11-22)20-14-16-6-2-3-7-17(16)15-21-20/h2-9,14-15H,10-13H2,1H3
InChIKeyLJFNGMVHMWQQQP-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.57
Rot. Bonds3

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline

3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline (PubChem CID 13025573) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline
PubChem CID13025573
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline
SMILESCOc1ccccc1N1CCN(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C20H21N3O/c1-24-19-9-5-4-8-18(19)22-10-12-23(13-11-22)20-14-16-6-2-3-7-17(16)15-21-20/h2-9,14-15H,10-13H2,1H3
InChIKeyLJFNGMVHMWQQQP-UHFFFAOYSA-N
XLogP3.57
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline (CID 13025573) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline is COc1ccccc1N1CCN(c2cc3ccccc3cn2)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline?
The InChIKey is LJFNGMVHMWQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-24-19-9-5-4-8-18(19)22-10-12-23(13-11-22)20-14-16-6-2-3-7-17(16)15-21-20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline?
3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline has a molecular weight of 319.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 13025573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).