(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

C27H25N3O — CID 20611786

About (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (PubChem CID 20611786) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
• PubChem CID: 20611786
• Molecular Formula: C27H25N3O
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.20
• IUPAC Name: (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OCC1
• InChI: InChI=1S/C27H25N3O/c1-29-27(20-28)24-15-18-31-26(19-24)12-9-21-7-10-25(11-8-21)30-16-13-23(14-17-30)22-5-3-2-4-6-22/h2-12,19,23H,13-18H2/b12-9+,27-24-
• InChIKey: QAFUAVDZGMGMKL-LDYCOKCGSA-N
• XLogP: 6.08
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (CID 20611786) is (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N3CCC(c4ccccc4)CC3)cc2)OCC1.

What is the InChIKey of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?

The InChIKey is QAFUAVDZGMGMKL-LDYCOKCGSA-N. The full InChI is InChI=1S/C27H25N3O/c1-29-27(20-28)24-15-18-31-26(19-24)12-9-21-7-10-25(11-8-21)30-16-13-23(14-17-30)22-5-3-2-4-6-22/h2-12,19,23H,13-18H2/b12-9+,27-24-.

What are the key properties of (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?

(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile has a molecular weight of 407.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is sourced from PubChem (CID 20611786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).