(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile

C26H29N3O2 — CID 123838792

IUPAC(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
SMILESC=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\C=C1\N2CCCc3cccc(c32)C1(C)C
InChIInChI=1S/C26H29N3O2/c1-5-6-14-29-24(30)19(17(2)20(16-27)25(29)31)12-13-22-26(3,4)21-11-7-9-18-10-8-15-28(22)23(18)21/h7,9,11-13,31H,2,5-6,8,10,14-15H2,1,3-4H3/b19-12-,22-13+
InChIKeyWMQLMPBPHVVKGR-VTLDLIPLSA-N
MW415.54 g/mol
LogP3.04
Rot. Bonds4

About (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile

(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile (PubChem CID 123838792) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
PubChem CID123838792
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
SMILESC=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\C=C1\N2CCCc3cccc(c32)C1(C)C
InChIInChI=1S/C26H29N3O2/c1-5-6-14-29-24(30)19(17(2)20(16-27)25(29)31)12-13-22-26(3,4)21-11-7-9-18-10-8-15-28(22)23(18)21/h7,9,11-13,31H,2,5-6,8,10,14-15H2,1,3-4H3/b19-12-,22-13+
InChIKeyWMQLMPBPHVVKGR-VTLDLIPLSA-N
XLogP3.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile (CID 123838792) is (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile is C=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\C=C1\N2CCCc3cccc(c32)C1(C)C.
What is the InChIKey of (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The InChIKey is WMQLMPBPHVVKGR-VTLDLIPLSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-5-6-14-29-24(30)19(17(2)20(16-27)25(29)31)12-13-22-26(3,4)21-11-7-9-18-10-8-15-28(22)23(18)21/h7,9,11-13,31H,2,5-6,8,10,14-15H2,1,3-4H3/b19-12-,22-13+.
What are the key properties of (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
(5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 123838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).