11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

C15H13N5O3 — CID 56770876

IUPAC11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCOc1ccc(-c2cc3c4n[nH]c(=O)n4ccn3n2)cc1OC
InChIInChI=1S/C15H13N5O3/c1-22-12-4-3-9(7-13(12)23-2)10-8-11-14-16-17-15(21)19(14)5-6-20(11)18-10/h3-8H,1-2H3,(H,17,21)
InChIKeyBCDGOIOEDFFUKS-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.35
Rot. Bonds3

About 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (PubChem CID 56770876) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
PubChem CID56770876
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESCOc1ccc(-c2cc3c4n[nH]c(=O)n4ccn3n2)cc1OC
InChIInChI=1S/C15H13N5O3/c1-22-12-4-3-9(7-13(12)23-2)10-8-11-14-16-17-15(21)19(14)5-6-20(11)18-10/h3-8H,1-2H3,(H,17,21)
InChIKeyBCDGOIOEDFFUKS-UHFFFAOYSA-N
XLogP1.35
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (CID 56770876) is 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is COc1ccc(-c2cc3c4n[nH]c(=O)n4ccn3n2)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The InChIKey is BCDGOIOEDFFUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-22-12-4-3-9(7-13(12)23-2)10-8-11-14-16-17-15(21)19(14)5-6-20(11)18-10/h3-8H,1-2H3,(H,17,21).
What are the key properties of 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one has a molecular weight of 311.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is sourced from PubChem (CID 56770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).