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

C23H26N4O5 — CID 12066971

IUPACdimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccncc1)N(C)C2c1ccncc1
InChIInChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-5-9-24-10-6-15)27(2)18(16-7-11-25-12-8-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
InChIKeyUXLOOZWAXWHJHU-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.04
Rot. Bonds4

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

dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 12066971) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID12066971
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namedimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccncc1)N(C)C2c1ccncc1
InChIInChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-5-9-24-10-6-15)27(2)18(16-7-11-25-12-8-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
InChIKeyUXLOOZWAXWHJHU-UHFFFAOYSA-N
XLogP1.04
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 12066971) is dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccncc1)N(C)C2c1ccncc1.
What is the InChIKey of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is UXLOOZWAXWHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-5-9-24-10-6-15)27(2)18(16-7-11-25-12-8-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3.
What are the key properties of dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 438.48 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 12066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).