1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile

C24H26N4O2 — CID 25230318

IUPAC1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile
SMILESCCc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)cc1
InChIInChI=1S/C24H26N4O2/c1-4-16-5-7-17(8-6-16)21-15-28(10-9-26-21)24-20-12-23(30-3)22(29-2)11-19(20)18(13-25)14-27-24/h5-8,11-12,14,21,26H,4,9-10,15H2,1-3H3
InChIKeyIXSFNICDTUOIHZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.84
Rot. Bonds5

About 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile

1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile (PubChem CID 25230318) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile
PubChem CID25230318
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile
SMILESCCc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)cc1
InChIInChI=1S/C24H26N4O2/c1-4-16-5-7-17(8-6-16)21-15-28(10-9-26-21)24-20-12-23(30-3)22(29-2)11-19(20)18(13-25)14-27-24/h5-8,11-12,14,21,26H,4,9-10,15H2,1-3H3
InChIKeyIXSFNICDTUOIHZ-UHFFFAOYSA-N
XLogP3.84
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile?
The IUPAC name of 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile (CID 25230318) is 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile?
The canonical SMILES for 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile is CCc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)cc1.
What is the InChIKey of 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile?
The InChIKey is IXSFNICDTUOIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-16-5-7-17(8-6-16)21-15-28(10-9-26-21)24-20-12-23(30-3)22(29-2)11-19(20)18(13-25)14-27-24/h5-8,11-12,14,21,26H,4,9-10,15H2,1-3H3.
What are the key properties of 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile?
1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile is sourced from PubChem (CID 25230318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).