5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione

C28H27N5O3 — CID 86746003

IUPAC5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
SMILESO=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2CC(=NO)c2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C28H27N5O3/c34-27-22-17-31(21-14-8-3-9-15-21)28(35)26(22)32(18-24(30-36)20-12-6-2-7-13-20)25-16-23(29-33(25)27)19-10-4-1-5-11-19/h1-2,4-7,10-13,16,21,36H,3,8-9,14-15,17-18H2
InChIKeyYMMPLAKWPCCWIQ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.33
Rot. Bonds5

About 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione

5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione (PubChem CID 86746003) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione.

Molecular Properties

Compound Name5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
PubChem CID86746003
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione
SMILESO=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2CC(=NO)c2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C28H27N5O3/c34-27-22-17-31(21-14-8-3-9-15-21)28(35)26(22)32(18-24(30-36)20-12-6-2-7-13-20)25-16-23(29-33(25)27)19-10-4-1-5-11-19/h1-2,4-7,10-13,16,21,36H,3,8-9,14-15,17-18H2
InChIKeyYMMPLAKWPCCWIQ-UHFFFAOYSA-N
XLogP4.33
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The IUPAC name of 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione (CID 86746003) is 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione.
What is the SMILES notation for 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The canonical SMILES for 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione is O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2CC(=NO)c2ccccc2)CN1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
The InChIKey is YMMPLAKWPCCWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c34-27-22-17-31(21-14-8-3-9-15-21)28(35)26(22)32(18-24(30-36)20-12-6-2-7-13-20)25-16-23(29-33(25)27)19-10-4-1-5-11-19/h1-2,4-7,10-13,16,21,36H,3,8-9,14-15,17-18H2.
What are the key properties of 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione?
5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione has a molecular weight of 481.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-(2-hydroxyimino-2-phenylethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-2,6-dione is sourced from PubChem (CID 86746003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).