3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile

C25H22N4 — CID 68996555

IUPAC3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile
SMILESCN1Cc2ccccc2C(c2ccc3cnn(Cc4cccc(C#N)c4)c3c2)C1
InChIInChI=1S/C25H22N4/c1-28-16-22-7-2-3-8-23(22)24(17-28)20-9-10-21-14-27-29(25(21)12-20)15-19-6-4-5-18(11-19)13-26/h2-12,14,24H,15-17H2,1H3
InChIKeyQCGDECVBGOSOSQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.53
Rot. Bonds3

About 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile

3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile (PubChem CID 68996555) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile
PubChem CID68996555
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC Name3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile
SMILESCN1Cc2ccccc2C(c2ccc3cnn(Cc4cccc(C#N)c4)c3c2)C1
InChIInChI=1S/C25H22N4/c1-28-16-22-7-2-3-8-23(22)24(17-28)20-9-10-21-14-27-29(25(21)12-20)15-19-6-4-5-18(11-19)13-26/h2-12,14,24H,15-17H2,1H3
InChIKeyQCGDECVBGOSOSQ-UHFFFAOYSA-N
XLogP4.53
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-(1-benzylindazol-6-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68996964
7-[(4S)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]isoquinoline
CID 129385280
7-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)isoquinoline
CID 68998146
4-(8-chloronaphthalen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68995503
6-(2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-4-yl)naphthalene-2-carbonitrile
CID 68998513
7-[(4S)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cinnoline
CID 129394657
6-[(4R)-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cinnoline
CID 129394089
4-indolizin-6-yl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11615894
4-indolizin-7-yl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68995695
4-(1H-indazol-6-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 68994309
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile (CID 68996555) is 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile is CN1Cc2ccccc2C(c2ccc3cnn(Cc4cccc(C#N)c4)c3c2)C1.
What is the InChIKey of 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile?
The InChIKey is QCGDECVBGOSOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4/c1-28-16-22-7-2-3-8-23(22)24(17-28)20-9-10-21-14-27-29(25(21)12-20)15-19-6-4-5-18(11-19)13-26/h2-12,14,24H,15-17H2,1H3.
What are the key properties of 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile?
3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile has a molecular weight of 378.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)indazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 68996555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).