16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid

C18H20N2O4 — CID 69304138

IUPAC16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid
SMILESCc1ccc2c(O)c1NCCNc1c(C)ccc(c1O)C2C(=O)O
InChIInChI=1S/C18H20N2O4/c1-9-3-5-11-13(18(23)24)12-6-4-10(2)15(17(12)22)20-8-7-19-14(9)16(11)21/h3-6,13,19-22H,7-8H2,1-2H3,(H,23,24)
InChIKeyWJIPCUKWUKFNOM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds1

About 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid

16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid (PubChem CID 69304138) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid.

Molecular Properties

Compound Name16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid
PubChem CID69304138
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid
SMILESCc1ccc2c(O)c1NCCNc1c(C)ccc(c1O)C2C(=O)O
InChIInChI=1S/C18H20N2O4/c1-9-3-5-11-13(18(23)24)12-6-4-10(2)15(17(12)22)20-8-7-19-14(9)16(11)21/h3-6,13,19-22H,7-8H2,1-2H3,(H,23,24)
InChIKeyWJIPCUKWUKFNOM-UHFFFAOYSA-N
XLogP2.77
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid?
The IUPAC name of 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid (CID 69304138) is 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid.
What is the SMILES notation for 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid?
The canonical SMILES for 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid is Cc1ccc2c(O)c1NCCNc1c(C)ccc(c1O)C2C(=O)O.
What is the InChIKey of 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid?
The InChIKey is WJIPCUKWUKFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-9-3-5-11-13(18(23)24)12-6-4-10(2)15(17(12)22)20-8-7-19-14(9)16(11)21/h3-6,13,19-22H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid?
16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dihydroxy-6,13-dimethyl-8,11-diazatricyclo[10.3.1.13,7]heptadeca-1(16),3(17),4,6,12,14-hexaene-2-carboxylic acid is sourced from PubChem (CID 69304138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).