dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C28H27N5O6 — CID 102481401

IUPACdimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C(=O)c3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C28H27N5O6/c1-32-21(18-10-4-7-13-29-18)27(25(36)38-2)16-33(23(34)20-12-6-9-15-31-20)17-28(24(27)35,26(37)39-3)22(32)19-11-5-8-14-30-19/h4-15,21-22H,16-17H2,1-3H3
InChIKeyAUEXIKNRLBESRJ-UHFFFAOYSA-N
MW529.55 g/mol
LogP1.64
Rot. Bonds5

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

dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102481401) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID102481401
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Namedimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C(=O)c3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C28H27N5O6/c1-32-21(18-10-4-7-13-29-18)27(25(36)38-2)16-33(23(34)20-12-6-9-15-31-20)17-28(24(27)35,26(37)39-3)22(32)19-11-5-8-14-30-19/h4-15,21-22H,16-17H2,1-3H3
InChIKeyAUEXIKNRLBESRJ-UHFFFAOYSA-N
XLogP1.64
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102481401) is dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C(=O)c3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is AUEXIKNRLBESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-32-21(18-10-4-7-13-29-18)27(25(36)38-2)16-33(23(34)20-12-6-9-15-31-20)17-28(24(27)35,26(37)39-3)22(32)19-11-5-8-14-30-19/h4-15,21-22H,16-17H2,1-3H3.
What are the key properties of dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 529.55 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-9-oxo-7-(pyridine-2-carbonyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102481401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).