dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C35H36N6O5 — CID 22639237

IUPACdimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(CCc3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(CCc1ccccn1)C2c1ccccn1
InChIInChI=1S/C35H36N6O5/c1-45-32(43)34-23-40(21-15-25-11-3-7-17-36-25)24-35(31(34)42,33(44)46-2)30(28-14-6-10-20-39-28)41(22-16-26-12-4-8-18-37-26)29(34)27-13-5-9-19-38-27/h3-14,17-20,29-30H,15-16,21-24H2,1-2H3
InChIKeyVCLYVMNLZYKRIR-UHFFFAOYSA-N
MW620.71 g/mol
LogP3.05
Rot. Bonds10

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

dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 22639237) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID22639237
Molecular FormulaC35H36N6O5
Molecular Weight620.71 g/mol
Exact Mass620.27
IUPAC Namedimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(CCc3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(CCc1ccccn1)C2c1ccccn1
InChIInChI=1S/C35H36N6O5/c1-45-32(43)34-23-40(21-15-25-11-3-7-17-36-25)24-35(31(34)42,33(44)46-2)30(28-14-6-10-20-39-28)41(22-16-26-12-4-8-18-37-26)29(34)27-13-5-9-19-38-27/h3-14,17-20,29-30H,15-16,21-24H2,1-2H3
InChIKeyVCLYVMNLZYKRIR-UHFFFAOYSA-N
XLogP3.05
TPSA127.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 22639237) is dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(CCc3ccccn3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(CCc1ccccn1)C2c1ccccn1.
What is the InChIKey of dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is VCLYVMNLZYKRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-45-32(43)34-23-40(21-15-25-11-3-7-17-36-25)24-35(31(34)42,33(44)46-2)30(28-14-6-10-20-39-28)41(22-16-26-12-4-8-18-37-26)29(34)27-13-5-9-19-38-27/h3-14,17-20,29-30H,15-16,21-24H2,1-2H3.
What are the key properties of dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 620.71 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxo-2,4-dipyridin-2-yl-3,7-bis(2-pyridin-2-ylethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 22639237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).