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

C20H22N4O3 — CID 1077520

IUPACethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(26)14-12-15-18(22-16-10-6-7-11-23(16)19(15)25)24(17(14)21)13-8-4-3-5-9-13/h6-7,10-13,21H,2-5,8-9H2,1H3/b21-17+
InChIKeyZBWKDXPRKZXWGY-HEHNFIMWSA-N
MW366.42 g/mol
LogP2.81
Rot. Bonds3

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

ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 1077520) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID1077520
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C20H22N4O3/c1-2-27-20(26)14-12-15-18(22-16-10-6-7-11-23(16)19(15)25)24(17(14)21)13-8-4-3-5-9-13/h6-7,10-13,21H,2-5,8-9H2,1H3/b21-17+
InChIKeyZBWKDXPRKZXWGY-HEHNFIMWSA-N
XLogP2.81
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 1077520) is ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OCC)cc2c(=O)n3ccccc3nc2n1C1CCCCC1.
What is the InChIKey of ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is ZBWKDXPRKZXWGY-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-27-20(26)14-12-15-18(22-16-10-6-7-11-23(16)19(15)25)24(17(14)21)13-8-4-3-5-9-13/h6-7,10-13,21H,2-5,8-9H2,1H3/b21-17+.
What are the key properties of ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 1077520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).