6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid

C23H26N2O5 — CID 24879151

IUPAC6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid
SMILESCOC(=O)C(c1cccc2nc3c(C(=O)O)cccc3nc12)C(O)CCCC(C)C
InChIInChI=1S/C23H26N2O5/c1-13(2)7-4-12-18(26)19(23(29)30-3)14-8-5-10-16-20(14)24-17-11-6-9-15(22(27)28)21(17)25-16/h5-6,8-11,13,18-19,26H,4,7,12H2,1-3H3,(H,27,28)
InChIKeyONEYDSBBYZVTOT-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.92
Rot. Bonds8

About 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid

6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid (PubChem CID 24879151) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid
PubChem CID24879151
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid
SMILESCOC(=O)C(c1cccc2nc3c(C(=O)O)cccc3nc12)C(O)CCCC(C)C
InChIInChI=1S/C23H26N2O5/c1-13(2)7-4-12-18(26)19(23(29)30-3)14-8-5-10-16-20(14)24-17-11-6-9-15(22(27)28)21(17)25-16/h5-6,8-11,13,18-19,26H,4,7,12H2,1-3H3,(H,27,28)
InChIKeyONEYDSBBYZVTOT-UHFFFAOYSA-N
XLogP3.92
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid?
The IUPAC name of 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid (CID 24879151) is 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid?
The canonical SMILES for 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid is COC(=O)C(c1cccc2nc3c(C(=O)O)cccc3nc12)C(O)CCCC(C)C.
What is the InChIKey of 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid?
The InChIKey is ONEYDSBBYZVTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13(2)7-4-12-18(26)19(23(29)30-3)14-8-5-10-16-20(14)24-17-11-6-9-15(22(27)28)21(17)25-16/h5-6,8-11,13,18-19,26H,4,7,12H2,1-3H3,(H,27,28).
What are the key properties of 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid?
6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-1-methoxy-7-methyl-1-oxooctan-2-yl)phenazine-1-carboxylic acid is sourced from PubChem (CID 24879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).