isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone

C20H19N3O — CID 156907025

IUPACisoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2
InChIKeyUIQBSVLMOPGDAQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.20
Rot. Bonds2

About isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone

isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone (PubChem CID 156907025) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone
PubChem CID156907025
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Nameisoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2
InChIKeyUIQBSVLMOPGDAQ-UHFFFAOYSA-N
XLogP3.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone (CID 156907025) is isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone is O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is UIQBSVLMOPGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2.
What are the key properties of isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone?
isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 156907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).