methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate

C25H30N2O5 — CID 24879152

IUPACmethyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c(C(C(=O)OC)C(O)CCCCC(C)C)cccc3nc12
InChIInChI=1S/C25H30N2O5/c1-15(2)9-5-6-14-20(28)21(25(30)32-4)16-10-7-12-18-22(16)26-19-13-8-11-17(23(19)27-18)24(29)31-3/h7-8,10-13,15,20-21,28H,5-6,9,14H2,1-4H3
InChIKeyKWXXXQCBEMOCFC-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.40
Rot. Bonds9

About methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate

methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate (PubChem CID 24879152) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate
PubChem CID24879152
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c(C(C(=O)OC)C(O)CCCCC(C)C)cccc3nc12
InChIInChI=1S/C25H30N2O5/c1-15(2)9-5-6-14-20(28)21(25(30)32-4)16-10-7-12-18-22(16)26-19-13-8-11-17(23(19)27-18)24(29)31-3/h7-8,10-13,15,20-21,28H,5-6,9,14H2,1-4H3
InChIKeyKWXXXQCBEMOCFC-UHFFFAOYSA-N
XLogP4.40
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate?
The IUPAC name of methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate (CID 24879152) is methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate.
What is the SMILES notation for methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate?
The canonical SMILES for methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate is COC(=O)c1cccc2nc3c(C(C(=O)OC)C(O)CCCCC(C)C)cccc3nc12.
What is the InChIKey of methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate?
The InChIKey is KWXXXQCBEMOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15(2)9-5-6-14-20(28)21(25(30)32-4)16-10-7-12-18-22(16)26-19-13-8-11-17(23(19)27-18)24(29)31-3/h7-8,10-13,15,20-21,28H,5-6,9,14H2,1-4H3.
What are the key properties of methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate?
methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-hydroxy-1-methoxy-8-methyl-1-oxononan-2-yl)phenazine-1-carboxylate is sourced from PubChem (CID 24879152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).