11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

C24H19N5O3 — CID 11850147

IUPAC11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C24H19N5O3/c1-14-22-19-11-18(17-6-4-3-5-7-17)27-29(19)15(2)25-23(22)24(30)28(26-14)12-16-8-9-20-21(10-16)32-13-31-20/h3-11H,12-13H2,1-2H3
InChIKeyZEAOAEIMQPOFMV-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.50
Rot. Bonds3

About 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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 11850147) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11850147
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C24H19N5O3/c1-14-22-19-11-18(17-6-4-3-5-7-17)27-29(19)15(2)25-23(22)24(30)28(26-14)12-16-8-9-20-21(10-16)32-13-31-20/h3-11H,12-13H2,1-2H3
InChIKeyZEAOAEIMQPOFMV-UHFFFAOYSA-N
XLogP3.50
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11850147) is 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is Cc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12.
What is the InChIKey of 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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 ZEAOAEIMQPOFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-14-22-19-11-18(17-6-4-3-5-7-17)27-29(19)15(2)25-23(22)24(30)28(26-14)12-16-8-9-20-21(10-16)32-13-31-20/h3-11H,12-13H2,1-2H3.
What are the key properties of 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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 425.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-ylmethyl)-7,13-dimethyl-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 11850147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).