diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate

C18H26N2O4 — CID 11439046

IUPACdiethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
SMILESCCOC(=O)C12CCCCC1=NC1(C(=O)OCC)CCCCC1=N2
InChIInChI=1S/C18H26N2O4/c1-3-23-15(21)17-11-7-5-9-13(17)20-18(16(22)24-4-2)12-8-6-10-14(18)19-17/h3-12H2,1-2H3
InChIKeyBCAATMHBCAMRRC-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.63
Rot. Bonds4

About diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate

diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate (PubChem CID 11439046) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
PubChem CID11439046
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namediethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate
SMILESCCOC(=O)C12CCCCC1=NC1(C(=O)OCC)CCCCC1=N2
InChIInChI=1S/C18H26N2O4/c1-3-23-15(21)17-11-7-5-9-13(17)20-18(16(22)24-4-2)12-8-6-10-14(18)19-17/h3-12H2,1-2H3
InChIKeyBCAATMHBCAMRRC-UHFFFAOYSA-N
XLogP2.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate?
The IUPAC name of diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate (CID 11439046) is diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate?
The canonical SMILES for diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate is CCOC(=O)C12CCCCC1=NC1(C(=O)OCC)CCCCC1=N2.
What is the InChIKey of diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate?
The InChIKey is BCAATMHBCAMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-15(21)17-11-7-5-9-13(17)20-18(16(22)24-4-2)12-8-6-10-14(18)19-17/h3-12H2,1-2H3.
What are the key properties of diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate?
diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3,4,6,7,8,9-octahydrophenazine-4a,9a-dicarboxylate is sourced from PubChem (CID 11439046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).