(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile

C27H29N3O — CID 20611883

IUPAC(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(CCCCC2)C1
InChIInChI=1S/C27H29N3O/c1-29-25(19-28)23-17-24(31-27(18-23)11-3-2-4-12-27)10-9-20-15-21-7-5-13-30-14-6-8-22(16-20)26(21)30/h9-10,15-17H,2-8,11-14,18H2/b10-9+,25-23+
InChIKeyMDKJZNIFMMQRNG-HCHXKTNRSA-N
MW411.55 g/mol
LogP6.10
Rot. Bonds2

About (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611883) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20611883
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(CCCCC2)C1
InChIInChI=1S/C27H29N3O/c1-29-25(19-28)23-17-24(31-27(18-23)11-3-2-4-12-27)10-9-20-15-21-7-5-13-30-14-6-8-22(16-20)26(21)30/h9-10,15-17H,2-8,11-14,18H2/b10-9+,25-23+
InChIKeyMDKJZNIFMMQRNG-HCHXKTNRSA-N
XLogP6.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.10
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-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile (CID 20611883) is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(CCCCC2)C1.
What is the InChIKey of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is MDKJZNIFMMQRNG-HCHXKTNRSA-N. The full InChI is InChI=1S/C27H29N3O/c1-29-25(19-28)23-17-24(31-27(18-23)11-3-2-4-12-27)10-9-20-15-21-7-5-13-30-14-6-8-22(16-20)26(21)30/h9-10,15-17H,2-8,11-14,18H2/b10-9+,25-23+.
What are the key properties of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 411.55 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).