11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

C27H25N5O — CID 118723504

IUPAC11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESO=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1
InChIInChI=1S/C27H25N5O/c33-27-26-24(23-16-22(29-32(23)18-28-26)20-12-6-2-7-13-20)25(21-14-8-3-9-15-21)30-31(27)17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16,18,21H,3,8-9,14-15,17H2
InChIKeyLMKJKOXMCNGFKX-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.20
Rot. Bonds4

About 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 118723504) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID118723504
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESO=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1
InChIInChI=1S/C27H25N5O/c33-27-26-24(23-16-22(29-32(23)18-28-26)20-12-6-2-7-13-20)25(21-14-8-3-9-15-21)30-31(27)17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16,18,21H,3,8-9,14-15,17H2
InChIKeyLMKJKOXMCNGFKX-UHFFFAOYSA-N
XLogP5.20
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The IUPAC name of 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 118723504) is 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.
What is the SMILES notation for 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The canonical SMILES for 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is O=c1c2ncn3nc(-c4ccccc4)cc3c2c(C2CCCCC2)nn1Cc1ccccc1.
What is the InChIKey of 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is LMKJKOXMCNGFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c33-27-26-24(23-16-22(29-32(23)18-28-26)20-12-6-2-7-13-20)25(21-14-8-3-9-15-21)30-31(27)17-19-10-4-1-5-11-19/h1-2,4-7,10-13,16,18,21H,3,8-9,14-15,17H2.
What are the key properties of 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one has a molecular weight of 435.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13-cyclohexyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is sourced from PubChem (CID 118723504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).