dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid

C25H28N4O9 — CID 46905522

IUPACdimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C23H26N4O5.C2H2O4/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4;3-1(4)2(5)6/h5-12,17-18H,13-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJHASZXNDLSKXJA-UHFFFAOYSA-N
MW528.52 g/mol
LogP0.19
Rot. Bonds4

About dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid

dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid (PubChem CID 46905522) has the molecular formula C25H28N4O9 and a molecular weight of 528.52 g/mol. Its IUPAC name is dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid.

Molecular Properties

Compound Namedimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid
PubChem CID46905522
Molecular FormulaC25H28N4O9
Molecular Weight528.52 g/mol
Exact Mass528.19
IUPAC Namedimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C23H26N4O5.C2H2O4/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4;3-1(4)2(5)6/h5-12,17-18H,13-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJHASZXNDLSKXJA-UHFFFAOYSA-N
XLogP0.19
TPSA176.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid?
The IUPAC name of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid (CID 46905522) is dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid.
What is the SMILES notation for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid?
The canonical SMILES for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.O=C(O)C(=O)O.
What is the InChIKey of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid?
The InChIKey is JHASZXNDLSKXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5.C2H2O4/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4;3-1(4)2(5)6/h5-12,17-18H,13-14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid?
dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid has a molecular weight of 528.52 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid is sourced from PubChem (CID 46905522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).