(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile

C28H31N3O2 — CID 59700498

IUPAC(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C28H31N3O2/c1-18-14-20(23(17-29)30-6)15-21(33-18)9-8-19-16-22-25-24(26(19)32-7)28(4,5)11-13-31(25)12-10-27(22,2)3/h8-9,14-16H,10-13H2,1-5,7H3/b9-8+,23-20-
InChIKeyWNVDOMABZSHJEY-MUUTWVBDSA-N
MW441.58 g/mol
LogP6.39
Rot. Bonds3

About (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile (PubChem CID 59700498) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile
PubChem CID59700498
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C28H31N3O2/c1-18-14-20(23(17-29)30-6)15-21(33-18)9-8-19-16-22-25-24(26(19)32-7)28(4,5)11-13-31(25)12-10-27(22,2)3/h8-9,14-16H,10-13H2,1-5,7H3/b9-8+,23-20-
InChIKeyWNVDOMABZSHJEY-MUUTWVBDSA-N
XLogP6.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile (CID 59700498) is (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1.
What is the InChIKey of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile?
The InChIKey is WNVDOMABZSHJEY-MUUTWVBDSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18-14-20(23(17-29)30-6)15-21(33-18)9-8-19-16-22-25-24(26(19)32-7)28(4,5)11-13-31(25)12-10-27(22,2)3/h8-9,14-16H,10-13H2,1-5,7H3/b9-8+,23-20-.
What are the key properties of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile has a molecular weight of 441.58 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59700498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).