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

C25H24N6O — CID 11850439

IUPAC11-benzyl-13-[(dimethylamino)methyl]-7-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nc2c(=O)n(Cc3ccccc3)nc(CN(C)C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C25H24N6O/c1-17-26-24-23(22-14-20(28-31(17)22)19-12-8-5-9-13-19)21(16-29(2)3)27-30(25(24)32)15-18-10-6-4-7-11-18/h4-14H,15-16H2,1-3H3
InChIKeyNWOYPSQSXFBTCX-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.52
Rot. Bonds5

About 11-benzyl-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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 11850439) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 11-benzyl-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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 CID11850439
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name11-benzyl-13-[(dimethylamino)methyl]-7-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nc2c(=O)n(Cc3ccccc3)nc(CN(C)C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C25H24N6O/c1-17-26-24-23(22-14-20(28-31(17)22)19-12-8-5-9-13-19)21(16-29(2)3)27-30(25(24)32)15-18-10-6-4-7-11-18/h4-14H,15-16H2,1-3H3
InChIKeyNWOYPSQSXFBTCX-UHFFFAOYSA-N
XLogP3.52
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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 11850439) is 11-benzyl-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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 Cc1nc2c(=O)n(Cc3ccccc3)nc(CN(C)C)c2c2cc(-c3ccccc3)nn12.
What is the InChIKey of 11-benzyl-13-[(dimethylamino)methyl]-7-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 NWOYPSQSXFBTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-26-24-23(22-14-20(28-31(17)22)19-12-8-5-9-13-19)21(16-29(2)3)27-30(25(24)32)15-18-10-6-4-7-11-18/h4-14H,15-16H2,1-3H3.
What are the key properties of 11-benzyl-13-[(dimethylamino)methyl]-7-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-13-[(dimethylamino)methyl]-7-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 424.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13-[(dimethylamino)methyl]-7-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 11850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).