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

C23H26N6O — CID 11849944

IUPAC7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(CCC2CCNCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C23H26N6O/c1-15-21-20-14-19(18-6-4-3-5-7-18)27-29(20)16(2)25-22(21)23(30)28(26-15)13-10-17-8-11-24-12-9-17/h3-7,14,17,24H,8-13H2,1-2H3
InChIKeyJWELNRYLAYAYQC-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.11
Rot. Bonds4

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

7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 11849944) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.

Molecular Properties

Compound Name7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11849944
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(CCC2CCNCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C23H26N6O/c1-15-21-20-14-19(18-6-4-3-5-7-18)27-29(20)16(2)25-22(21)23(30)28(26-15)13-10-17-8-11-24-12-9-17/h3-7,14,17,24H,8-13H2,1-2H3
InChIKeyJWELNRYLAYAYQC-UHFFFAOYSA-N
XLogP3.11
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one 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 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-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 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11849944) is 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-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 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-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 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is Cc1nn(CCC2CCNCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12.
What is the InChIKey of 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is JWELNRYLAYAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-15-21-20-14-19(18-6-4-3-5-7-18)27-29(20)16(2)25-22(21)23(30)28(26-15)13-10-17-8-11-24-12-9-17/h3-7,14,17,24H,8-13H2,1-2H3.
What are the key properties of 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-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 402.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-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 11849944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).