12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid

C20H18N2O4 — CID 91273298

IUPAC12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid
SMILESCOC1(c2ccccc2)C=Cc2c(C(=O)O)cn3c(C)c(C)nc3c2O1
InChIInChI=1S/C20H18N2O4/c1-12-13(2)22-11-16(19(23)24)15-9-10-20(25-3,14-7-5-4-6-8-14)26-17(15)18(22)21-12/h4-11H,1-3H3,(H,23,24)
InChIKeyKKUSGXHUWLDIQE-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.55
Rot. Bonds3

About 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid

12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid (PubChem CID 91273298) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid.

Molecular Properties

Compound Name12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid
PubChem CID91273298
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid
SMILESCOC1(c2ccccc2)C=Cc2c(C(=O)O)cn3c(C)c(C)nc3c2O1
InChIInChI=1S/C20H18N2O4/c1-12-13(2)22-11-16(19(23)24)15-9-10-20(25-3,14-7-5-4-6-8-14)26-17(15)18(22)21-12/h4-11H,1-3H3,(H,23,24)
InChIKeyKKUSGXHUWLDIQE-UHFFFAOYSA-N
XLogP3.55
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid?
The IUPAC name of 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid (CID 91273298) is 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid.
What is the SMILES notation for 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid?
The canonical SMILES for 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid is COC1(c2ccccc2)C=Cc2c(C(=O)O)cn3c(C)c(C)nc3c2O1.
What is the InChIKey of 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid?
The InChIKey is KKUSGXHUWLDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-13(2)22-11-16(19(23)24)15-9-10-20(25-3,14-7-5-4-6-8-14)26-17(15)18(22)21-12/h4-11H,1-3H3,(H,23,24).
What are the key properties of 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid?
12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10-pentaene-8-carboxylic acid is sourced from PubChem (CID 91273298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).