3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile

C20H18N2O — CID 69214353

IUPAC3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile
SMILESCC1(C)Cc2cc(C#N)ccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C20H18N2O/c1-20(2)12-16-10-14(13-21)8-9-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3
InChIKeyBQVGHPMPEPNDOE-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.71
Rot. Bonds2

About 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile

3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile (PubChem CID 69214353) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile
PubChem CID69214353
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile
SMILESCC1(C)Cc2cc(C#N)ccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C20H18N2O/c1-20(2)12-16-10-14(13-21)8-9-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3
InChIKeyBQVGHPMPEPNDOE-UHFFFAOYSA-N
XLogP3.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile
CID 127051843
2-(3,3-Dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenyl-ethanone
CID 5339368
1-m-Tolyl-2-(2,3,3-trimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-ethanone
CID 5765846
2-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile
CID 2817302
1-o-Tolyl-2-(2,3,3-trimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-ethanone
CID 5765847
2-(3,3-Dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 781681
US12459899, Example 58
CID 156317930
4-(4-Fluorophenyl)-1,4,5,6-tetrahydro-2-methyl-5,6-dioxobenzo[h]quinoline-3-carbonitrile
CID 129833856
(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one
CID 1206757
(2Z)-1-phenyl-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
CID 1721586
1-(3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)-1-phenylacetone
CID 1733913
N-(1-cyanocyclohexyl)naphthalene-2-carboxamide
CID 60659273

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile (CID 69214353) is 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile is CC1(C)Cc2cc(C#N)ccc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile?
The InChIKey is BQVGHPMPEPNDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-20(2)12-16-10-14(13-21)8-9-17(16)18(22-20)11-19(23)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile?
3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinoline-6-carbonitrile is sourced from PubChem (CID 69214353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).