6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C22H19N5O2 — CID 3751351

IUPAC6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C22H19N5O2/c1-14-4-3-10-27-20(14)25-21-18(22(27)28)12-16(13-23)19(24)26(21)11-9-15-5-7-17(29-2)8-6-15/h3-8,10,12,24H,9,11H2,1-2H3/b24-19+
InChIKeyGPZLIPYKFBOGPO-LYBHJNIJSA-N
MW385.43 g/mol
LogP2.56
Rot. Bonds4

About 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 3751351) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID3751351
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C22H19N5O2/c1-14-4-3-10-27-20(14)25-21-18(22(27)28)12-16(13-23)19(24)26(21)11-9-15-5-7-17(29-2)8-6-15/h3-8,10,12,24H,9,11H2,1-2H3/b24-19+
InChIKeyGPZLIPYKFBOGPO-LYBHJNIJSA-N
XLogP2.56
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
CID 662152
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-5-(4-methylpiperazine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3257164
7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
CID 4509319
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822547
N-hexyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822548
6-imino-N-[2-(4-methoxyphenyl)ethyl]-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3571847
6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
CID 7472148
6-imino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1283812
7-(3-ethoxypropyl)-6-imino-N-[(4-methoxyphenyl)methyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4522750
7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822157
N-[5-cyano-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3,5-dimethoxybenzamide
CID 2022807
methyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5104290

Frequently Asked Questions

What is the IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 3751351) is 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is [H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is GPZLIPYKFBOGPO-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14-4-3-10-27-20(14)25-21-18(22(27)28)12-16(13-23)19(24)26(21)11-9-15-5-7-17(29-2)8-6-15/h3-8,10,12,24H,9,11H2,1-2H3/b24-19+.
What are the key properties of 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 385.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 3751351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).