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

C24H26N4O2 — CID 25230317

IUPAC6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
SMILESCOc1cc2c(C#N)cnc(N3CCN(C)C(c4ccc(C)cc4)C3)c2cc1OC
InChIInChI=1S/C24H26N4O2/c1-16-5-7-17(8-6-16)21-15-28(10-9-27(21)2)24-20-12-23(30-4)22(29-3)11-19(20)18(13-25)14-26-24/h5-8,11-12,14,21H,9-10,15H2,1-4H3
InChIKeyWTIOIIIVBNSBNA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.93
Rot. Bonds4

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

6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile (PubChem CID 25230317) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
PubChem CID25230317
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile
SMILESCOc1cc2c(C#N)cnc(N3CCN(C)C(c4ccc(C)cc4)C3)c2cc1OC
InChIInChI=1S/C24H26N4O2/c1-16-5-7-17(8-6-16)21-15-28(10-9-27(21)2)24-20-12-23(30-4)22(29-3)11-19(20)18(13-25)14-26-24/h5-8,11-12,14,21H,9-10,15H2,1-4H3
InChIKeyWTIOIIIVBNSBNA-UHFFFAOYSA-N
XLogP3.93
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The IUPAC name of 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile (CID 25230317) is 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile is COc1cc2c(C#N)cnc(N3CCN(C)C(c4ccc(C)cc4)C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
The InChIKey is WTIOIIIVBNSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-5-7-17(8-6-16)21-15-28(10-9-27(21)2)24-20-12-23(30-4)22(29-3)11-19(20)18(13-25)14-26-24/h5-8,11-12,14,21H,9-10,15H2,1-4H3.
What are the key properties of 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile?
6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[4-methyl-3-(4-methylphenyl)piperazin-1-yl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 25230317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).