(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide

C25H25N7O — CID 166172174

IUPAC(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide
SMILESCc1ccccc1Nc1nc2ccc(N(C)C(=O)/C(C#N)=C/C(C)(C)C)nc2n2cncc12
InChIInChI=1S/C25H25N7O/c1-16-8-6-7-9-18(16)28-22-20-14-27-15-32(20)23-19(29-22)10-11-21(30-23)31(5)24(33)17(13-26)12-25(2,3)4/h6-12,14-15H,1-5H3,(H,28,29)/b17-12+
InChIKeySLNXTSUMRVISPU-SFQUDFHCSA-N
MW439.52 g/mol
LogP4.79
Rot. Bonds4

About (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide

(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide (PubChem CID 166172174) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide
PubChem CID166172174
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide
SMILESCc1ccccc1Nc1nc2ccc(N(C)C(=O)/C(C#N)=C/C(C)(C)C)nc2n2cncc12
InChIInChI=1S/C25H25N7O/c1-16-8-6-7-9-18(16)28-22-20-14-27-15-32(20)23-19(29-22)10-11-21(30-23)31(5)24(33)17(13-26)12-25(2,3)4/h6-12,14-15H,1-5H3,(H,28,29)/b17-12+
InChIKeySLNXTSUMRVISPU-SFQUDFHCSA-N
XLogP4.79
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-8-N-methyl-4-N-(2-methylphenyl)imidazo[1,5-a]quinoxaline-4,8-diamine
CID 57394657
(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide
CID 165146690
(E)-4-(dimethylamino)-N-[4-(5-fluoro-2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide
CID 57392910
4-N-(2,6-dimethylphenyl)-8-N,8-N-dimethylimidazo[1,5-a]quinoxaline-4,8-diamine
CID 59956406
N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide
CID 19605676
12-(3-aminopyrrolidin-1-yl)-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605637
7-N-(2-chloro-6-methylphenyl)-11-N-[2-(dimethylamino)ethyl]-11-N-methyl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7,11-diamine
CID 11281301
[(2S)-4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-2-yl]methanol
CID 11281683
3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol
CID 19605710
methyl 7-amino-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-12-carboxylate
CID 171487720
N-[4-(2,6-dibromo-4-methylanilino)imidazo[1,5-a]quinoxalin-9-yl]-N-oxidohydroxylamine
CID 59956327
N-tert-butyl-5-(2-methylanilino)pyridine-3-carboxamide
CID 109239269

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide?
The IUPAC name of (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide (CID 166172174) is (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide?
The canonical SMILES for (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide is Cc1ccccc1Nc1nc2ccc(N(C)C(=O)/C(C#N)=C/C(C)(C)C)nc2n2cncc12.
What is the InChIKey of (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide?
The InChIKey is SLNXTSUMRVISPU-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H25N7O/c1-16-8-6-7-9-18(16)28-22-20-14-27-15-32(20)23-19(29-22)10-11-21(30-23)31(5)24(33)17(13-26)12-25(2,3)4/h6-12,14-15H,1-5H3,(H,28,29)/b17-12+.
What are the key properties of (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide?
(E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N,4,4-trimethyl-N-[7-(2-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pent-2-enamide is sourced from PubChem (CID 166172174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).