(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H27N3O2 — CID 89077867

IUPAC(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C2/N3CCc4cccc(c43)C2(C)C)C1=O
InChIInChI=1S/C25H27N3O2/c1-5-6-13-28-23(29)18(16(2)19(15-26)24(28)30)10-11-21-25(3,4)20-9-7-8-17-12-14-27(21)22(17)20/h7-11H,5-6,12-14H2,1-4H3/b18-10-,21-11+
InChIKeyFEYRXUJJGFINCR-DABDJHBXSA-N
MW401.51 g/mol
LogP4.16
Rot. Bonds4

About (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 89077867) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID89077867
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C2/N3CCc4cccc(c43)C2(C)C)C1=O
InChIInChI=1S/C25H27N3O2/c1-5-6-13-28-23(29)18(16(2)19(15-26)24(28)30)10-11-21-25(3,4)20-9-7-8-17-12-14-27(21)22(17)20/h7-11H,5-6,12-14H2,1-4H3/b18-10-,21-11+
InChIKeyFEYRXUJJGFINCR-DABDJHBXSA-N
XLogP4.16
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 89077867) is (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C2/N3CCc4cccc(c43)C2(C)C)C1=O.
What is the InChIKey of (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is FEYRXUJJGFINCR-DABDJHBXSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-5-6-13-28-23(29)18(16(2)19(15-26)24(28)30)10-11-21-25(3,4)20-9-7-8-17-12-14-27(21)22(17)20/h7-11H,5-6,12-14H2,1-4H3/b18-10-,21-11+.
What are the key properties of (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-5-[(2E)-2-(2,2-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-ylidene)ethylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 89077867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).