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

C25H23N5O — CID 11850079

IUPAC11-benzyl-13-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C25H23N5O/c1-3-10-22-26-24-23(21-15-20(28-30(21)22)19-13-8-5-9-14-19)17(2)27-29(25(24)31)16-18-11-6-4-7-12-18/h4-9,11-15H,3,10,16H2,1-2H3
InChIKeyUEMKDTSBXWIJFQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.42
Rot. Bonds5

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

11-benzyl-13-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 11850079) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 11-benzyl-13-methyl-4-phenyl-7-propyl-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-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11850079
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name11-benzyl-13-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C25H23N5O/c1-3-10-22-26-24-23(21-15-20(28-30(21)22)19-13-8-5-9-14-19)17(2)27-29(25(24)31)16-18-11-6-4-7-12-18/h4-9,11-15H,3,10,16H2,1-2H3
InChIKeyUEMKDTSBXWIJFQ-UHFFFAOYSA-N
XLogP4.42
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-13-methyl-4-phenyl-7-propyl-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-methyl-4-phenyl-7-propyl-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-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11850079) is 11-benzyl-13-methyl-4-phenyl-7-propyl-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-methyl-4-phenyl-7-propyl-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-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is CCCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12.
What is the InChIKey of 11-benzyl-13-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is UEMKDTSBXWIJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-3-10-22-26-24-23(21-15-20(28-30(21)22)19-13-8-5-9-14-19)17(2)27-29(25(24)31)16-18-11-6-4-7-12-18/h4-9,11-15H,3,10,16H2,1-2H3.
What are the key properties of 11-benzyl-13-methyl-4-phenyl-7-propyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
11-benzyl-13-methyl-4-phenyl-7-propyl-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 409.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13-methyl-4-phenyl-7-propyl-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 11850079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).