(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile

C27H25N3O — CID 20611802

IUPAC(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C27H25N3O/c1-27(23-9-5-4-6-10-23)18-22(25(19-28)29-2)17-24(31-27)13-11-20-12-14-26-21(16-20)8-7-15-30(26)3/h4-6,9-14,16-17H,7-8,15,18H2,1,3H3/b13-11+,25-22+
InChIKeyPYEGCHNDCMLBQF-KXXGSFBISA-N
MW407.52 g/mol
LogP6.00
Rot. Bonds3

About (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile (PubChem CID 20611802) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile
PubChem CID20611802
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C27H25N3O/c1-27(23-9-5-4-6-10-23)18-22(25(19-28)29-2)17-24(31-27)13-11-20-12-14-26-21(16-20)8-7-15-30(26)3/h4-6,9-14,16-17H,7-8,15,18H2,1,3H3/b13-11+,25-22+
InChIKeyPYEGCHNDCMLBQF-KXXGSFBISA-N
XLogP6.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile (CID 20611802) is (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc3c(c2)CCCN3C)OC(C)(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile?
The InChIKey is PYEGCHNDCMLBQF-KXXGSFBISA-N. The full InChI is InChI=1S/C27H25N3O/c1-27(23-9-5-4-6-10-23)18-22(25(19-28)29-2)17-24(31-27)13-11-20-12-14-26-21(16-20)8-7-15-30(26)3/h4-6,9-14,16-17H,7-8,15,18H2,1,3H3/b13-11+,25-22+.
What are the key properties of (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile has a molecular weight of 407.52 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[2-methyl-6-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]-2-phenyl-3H-pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 20611802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).