(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

C29H29N3O — CID 20611708

IUPAC(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC(C)(C)C1
InChIInChI=1S/C29H29N3O/c1-29(2)20-25(28(21-30)31-3)19-27(33-29)14-11-22-9-12-26(13-10-22)32-17-15-24(16-18-32)23-7-5-4-6-8-23/h4-14,19,24H,15-18,20H2,1-2H3/b14-11+,28-25+
InChIKeyYYENPXSIZKJXFU-FBIQYCQFSA-N
MW435.57 g/mol
LogP6.86
Rot. Bonds4

About (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611708) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20611708
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC(C)(C)C1
InChIInChI=1S/C29H29N3O/c1-29(2)20-25(28(21-30)31-3)19-27(33-29)14-11-22-9-12-26(13-10-22)32-17-15-24(16-18-32)23-7-5-4-6-8-23/h4-14,19,24H,15-18,20H2,1-2H3/b14-11+,28-25+
InChIKeyYYENPXSIZKJXFU-FBIQYCQFSA-N
XLogP6.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(dimethylamino)phenyl]vinyl]-6-methyl-4H-pyran-4-ylidene]malononitrile
CID 93262
(8E)-2-amino-4-(4-dimethylaminophenyl)-8-[(4-dimethylaminophenyl)methylene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 44444410
4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran
CID 688222
2-(2-Methyl-6-(2-(2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)ethenyl)-4H-pyran-4-ylidene)propanedinitrile
CID 54556283
(8E)-3-(aminomethyl)-4-(4-dimethylaminophenyl)-8-[(4-dimethylaminophenyl)methylene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridin-2-amine
CID 71590900
2-Dicyanomethylen-3-cyano-5,5-dimethyl-4-(4'-dihexylaminophenyl)-2,5-dihydrofuran
CID 12116422
(e)-2-(2-(4-(Diethylamino)styryl)-4h-pyran-4-ylidene)malononitrile
CID 44548612
2-[2,6-Bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 54247868
2-[3-Cyano-4-[(1e)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 88996702
4-(Dicyanomethylene-2-methyl)-6-[p-(dimethylamino)styryl]-4h-pyran
CID 118091264
2-[3-Cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5dimethyl-2-cyclohexen-1-ylidene]-1-propen-1-yl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 123214753
[2,6-Bis[2-[5-(dibutylamino)phenyl]vinyl]-4h-pyran-4-ylidene] propanedinitrile
CID 129826380

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile (CID 20611708) is (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OC(C)(C)C1.
What is the InChIKey of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YYENPXSIZKJXFU-FBIQYCQFSA-N. The full InChI is InChI=1S/C29H29N3O/c1-29(2)20-25(28(21-30)31-3)19-27(33-29)14-11-22-9-12-26(13-10-22)32-17-15-24(16-18-32)23-7-5-4-6-8-23/h4-14,19,24H,15-18,20H2,1-2H3/b14-11+,28-25+.
What are the key properties of (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 435.57 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).