4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide

C22H22N4O2 — CID 58495716

IUPAC4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide
SMILESCC(=O)c1ccc(N2CCN(c3cncc4ccc(C(N)=O)cc34)CC2)cc1
InChIInChI=1S/C22H22N4O2/c1-15(27)16-4-6-19(7-5-16)25-8-10-26(11-9-25)21-14-24-13-18-3-2-17(22(23)28)12-20(18)21/h2-7,12-14H,8-11H2,1H3,(H2,23,28)
InChIKeyHMTFPUCJDQYZGB-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide

4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide (PubChem CID 58495716) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide
PubChem CID58495716
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide
SMILESCC(=O)c1ccc(N2CCN(c3cncc4ccc(C(N)=O)cc34)CC2)cc1
InChIInChI=1S/C22H22N4O2/c1-15(27)16-4-6-19(7-5-16)25-8-10-26(11-9-25)21-14-24-13-18-3-2-17(22(23)28)12-20(18)21/h2-7,12-14H,8-11H2,1H3,(H2,23,28)
InChIKeyHMTFPUCJDQYZGB-UHFFFAOYSA-N
XLogP2.86
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide?
The IUPAC name of 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide (CID 58495716) is 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide is CC(=O)c1ccc(N2CCN(c3cncc4ccc(C(N)=O)cc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide?
The InChIKey is HMTFPUCJDQYZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(27)16-4-6-19(7-5-16)25-8-10-26(11-9-25)21-14-24-13-18-3-2-17(22(23)28)12-20(18)21/h2-7,12-14H,8-11H2,1H3,(H2,23,28).
What are the key properties of 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide?
4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)piperazin-1-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 58495716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).