2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole

C26H30N4 — CID 59191596

IUPAC2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole
SMILESCc1c(Cc2ccccc2)nnc(N2CCC(N3Cc4ccccc4C3)CC2)c1C
InChIInChI=1S/C26H30N4/c1-19-20(2)26(28-27-25(19)16-21-8-4-3-5-9-21)29-14-12-24(13-15-29)30-17-22-10-6-7-11-23(22)18-30/h3-11,24H,12-18H2,1-2H3
InChIKeyGNPQEIGPKGMXKY-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.67
Rot. Bonds4

About 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole

2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole (PubChem CID 59191596) has the molecular formula C26H30N4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole
PubChem CID59191596
Molecular FormulaC26H30N4
Molecular Weight398.55 g/mol
Exact Mass398.25
IUPAC Name2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole
SMILESCc1c(Cc2ccccc2)nnc(N2CCC(N3Cc4ccccc4C3)CC2)c1C
InChIInChI=1S/C26H30N4/c1-19-20(2)26(28-27-25(19)16-21-8-4-3-5-9-21)29-14-12-24(13-15-29)30-17-22-10-6-7-11-23(22)18-30/h3-11,24H,12-18H2,1-2H3
InChIKeyGNPQEIGPKGMXKY-UHFFFAOYSA-N
XLogP4.67
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole?
The IUPAC name of 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole (CID 59191596) is 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole is Cc1c(Cc2ccccc2)nnc(N2CCC(N3Cc4ccccc4C3)CC2)c1C.
What is the InChIKey of 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole?
The InChIKey is GNPQEIGPKGMXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4/c1-19-20(2)26(28-27-25(19)16-21-8-4-3-5-9-21)29-14-12-24(13-15-29)30-17-22-10-6-7-11-23(22)18-30/h3-11,24H,12-18H2,1-2H3.
What are the key properties of 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole?
2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole has a molecular weight of 398.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-benzyl-4,5-dimethylpyridazin-3-yl)piperidin-4-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 59191596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).