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

C26H25N5O — CID 11589901

IUPAC11-benzyl-7-butan-2-yl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCCC(C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C26H25N5O/c1-4-17(2)25-27-24-23(22-15-21(29-31(22)25)20-13-9-6-10-14-20)18(3)28-30(26(24)32)16-19-11-7-5-8-12-19/h5-15,17H,4,16H2,1-3H3
InChIKeyHXHFIGOJEFETFR-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.98
Rot. Bonds5

About 11-benzyl-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-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 11589901) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 11-benzyl-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11589901
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name11-benzyl-7-butan-2-yl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCCC(C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C26H25N5O/c1-4-17(2)25-27-24-23(22-15-21(29-31(22)25)20-13-9-6-10-14-20)18(3)28-30(26(24)32)16-19-11-7-5-8-12-19/h5-15,17H,4,16H2,1-3H3
InChIKeyHXHFIGOJEFETFR-UHFFFAOYSA-N
XLogP4.98
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11589901) is 11-benzyl-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is CCC(C)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12.
What is the InChIKey of 11-benzyl-7-butan-2-yl-13-methyl-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 HXHFIGOJEFETFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-4-17(2)25-27-24-23(22-15-21(29-31(22)25)20-13-9-6-10-14-20)18(3)28-30(26(24)32)16-19-11-7-5-8-12-19/h5-15,17H,4,16H2,1-3H3.
What are the key properties of 11-benzyl-7-butan-2-yl-13-methyl-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-7-butan-2-yl-13-methyl-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 423.52 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-butan-2-yl-13-methyl-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 11589901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).