1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol

C22H23N3O2 — CID 90335171

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol
SMILESOC(COc1cccc(-c2cnccn2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2/c26-20(15-25-11-8-17-4-1-2-5-19(17)14-25)16-27-21-7-3-6-18(12-21)22-13-23-9-10-24-22/h1-7,9-10,12-13,20,26H,8,11,14-16H2
InChIKeyMXCZIEDIZSAYIF-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.94
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol (PubChem CID 90335171) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol
PubChem CID90335171
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol
SMILESOC(COc1cccc(-c2cnccn2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2/c26-20(15-25-11-8-17-4-1-2-5-19(17)14-25)16-27-21-7-3-6-18(12-21)22-13-23-9-10-24-22/h1-7,9-10,12-13,20,26H,8,11,14-16H2
InChIKeyMXCZIEDIZSAYIF-UHFFFAOYSA-N
XLogP2.94
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol (CID 90335171) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol is OC(COc1cccc(-c2cnccn2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol?
The InChIKey is MXCZIEDIZSAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-20(15-25-11-8-17-4-1-2-5-19(17)14-25)16-27-21-7-3-6-18(12-21)22-13-23-9-10-24-22/h1-7,9-10,12-13,20,26H,8,11,14-16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol has a molecular weight of 361.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrazin-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 90335171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).