2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile

C23H24N4O — CID 22502988

IUPAC2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
SMILESCCN1CCN(c2nc(-c3ccc(OCC#N)cc3)cc3ccccc23)CC1
InChIInChI=1S/C23H24N4O/c1-2-26-12-14-27(15-13-26)23-21-6-4-3-5-19(21)17-22(25-23)18-7-9-20(10-8-18)28-16-11-24/h3-10,17H,2,12-16H2,1H3
InChIKeyPTWMAYATWGTMRZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.95
Rot. Bonds5

About 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile

2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile (PubChem CID 22502988) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
PubChem CID22502988
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile
SMILESCCN1CCN(c2nc(-c3ccc(OCC#N)cc3)cc3ccccc23)CC1
InChIInChI=1S/C23H24N4O/c1-2-26-12-14-27(15-13-26)23-21-6-4-3-5-19(21)17-22(25-23)18-7-9-20(10-8-18)28-16-11-24/h3-10,17H,2,12-16H2,1H3
InChIKeyPTWMAYATWGTMRZ-UHFFFAOYSA-N
XLogP3.95
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile (CID 22502988) is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile is CCN1CCN(c2nc(-c3ccc(OCC#N)cc3)cc3ccccc23)CC1.
What is the InChIKey of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile?
The InChIKey is PTWMAYATWGTMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-2-26-12-14-27(15-13-26)23-21-6-4-3-5-19(21)17-22(25-23)18-7-9-20(10-8-18)28-16-11-24/h3-10,17H,2,12-16H2,1H3.
What are the key properties of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile?
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile has a molecular weight of 372.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 22502988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).