6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile

C24H26N4O3 — CID 25230400

IUPAC6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
SMILESCOc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)c(C)c1
InChIInChI=1S/C24H26N4O3/c1-15-9-17(29-2)5-6-18(15)21-14-28(8-7-26-21)24-20-11-23(31-4)22(30-3)10-19(20)16(12-25)13-27-24/h5-6,9-11,13,21,26H,7-8,14H2,1-4H3
InChIKeyOSGVJJJWYYMTID-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.59
Rot. Bonds5

About 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile

6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile (PubChem CID 25230400) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
PubChem CID25230400
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
SMILESCOc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)c(C)c1
InChIInChI=1S/C24H26N4O3/c1-15-9-17(29-2)5-6-18(15)21-14-28(8-7-26-21)24-20-11-23(31-4)22(30-3)10-19(20)16(12-25)13-27-24/h5-6,9-11,13,21,26H,7-8,14H2,1-4H3
InChIKeyOSGVJJJWYYMTID-UHFFFAOYSA-N
XLogP3.59
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The IUPAC name of 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile (CID 25230400) is 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile is COc1ccc(C2CN(c3ncc(C#N)c4cc(OC)c(OC)cc34)CCN2)c(C)c1.
What is the InChIKey of 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The InChIKey is OSGVJJJWYYMTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-9-17(29-2)5-6-18(15)21-14-28(8-7-26-21)24-20-11-23(31-4)22(30-3)10-19(20)16(12-25)13-27-24/h5-6,9-11,13,21,26H,7-8,14H2,1-4H3.
What are the key properties of 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 25230400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).