(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide

C24H24N6O2 — CID 122197584

IUPAC(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIInChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
InChIKeyGJMZWYLOARVASY-NTCAYCPXSA-N
MW428.50 g/mol
LogP4.67
Rot. Bonds4

About (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 122197584) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
PubChem CID122197584
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIInChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
InChIKeyGJMZWYLOARVASY-NTCAYCPXSA-N
XLogP4.67
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide (CID 122197584) is (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1.
What is the InChIKey of (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is GJMZWYLOARVASY-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+.
What are the key properties of (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 428.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 122197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).