4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile

C26H22N2 — CID 146653930

IUPAC4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
SMILESC=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3
InChIKeyLBHWFVSZPHWSNC-UHFFFAOYSA-N
MW362.48 g/mol
LogP6.68
Rot. Bonds4

About 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile

4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile (PubChem CID 146653930) has the molecular formula C26H22N2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
PubChem CID146653930
Molecular FormulaC26H22N2
Molecular Weight362.48 g/mol
Exact Mass362.18
IUPAC Name4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
SMILESC=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3
InChIKeyLBHWFVSZPHWSNC-UHFFFAOYSA-N
XLogP6.68
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
4-[2-(2-hydroxyethyl)thieno[3,2-c]pyridin-7-yl]naphthalene-1-carbonitrile
CID 134220468
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;2-[[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid;2-[8-(4-cyanophenyl)quinazolin-2-yl]sulfanyl-2-methylpropanoic acid
CID 157227338
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
4-[4-(3,3-difluoro-4-oxopentyl)sulfanyl-3-pyridinyl]naphthalene-1-carbonitrile
CID 130328145
4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalene-1-carbonitrile
CID 142487986
4-(4-tert-butyl-3-cyanophenyl)naphthalene-1-carbonitrile
CID 164818724
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
CID 104587163
4-(2-hydroxynaphthalen-1-yl)naphthalene-1-carbonitrile
CID 131985794

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile (CID 146653930) is 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile is C=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.
What is the InChIKey of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The InChIKey is LBHWFVSZPHWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3.
What are the key properties of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile has a molecular weight of 362.48 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146653930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).