dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C35H32N8O6 — CID 102430725

IUPACdimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(Cc3cccnn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1noc(-c3ccccc3)n1)[C@H]2c1ccccn1
InChIInChI=1S/C35H32N8O6/c1-47-32(45)34-21-42(19-24-13-10-18-38-40-24)22-35(31(34)44,33(46)48-2)29(26-15-7-9-17-37-26)43(28(34)25-14-6-8-16-36-25)20-27-39-30(49-41-27)23-11-4-3-5-12-23/h3-18,28-29H,19-22H2,1-2H3/t28-,29+,34-,35+
InChIKeyFLRBDURUSPTMLX-KJEVINLZSA-N
MW660.69 g/mol
LogP3.02
Rot. Bonds9

About dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102430725) has the molecular formula C35H32N8O6 and a molecular weight of 660.69 g/mol. Its IUPAC name is dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID102430725
Molecular FormulaC35H32N8O6
Molecular Weight660.69 g/mol
Exact Mass660.24
IUPAC Namedimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(Cc3cccnn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1noc(-c3ccccc3)n1)[C@H]2c1ccccn1
InChIInChI=1S/C35H32N8O6/c1-47-32(45)34-21-42(19-24-13-10-18-38-40-24)22-35(31(34)44,33(46)48-2)29(26-15-7-9-17-37-26)43(28(34)25-14-6-8-16-36-25)20-27-39-30(49-41-27)23-11-4-3-5-12-23/h3-18,28-29H,19-22H2,1-2H3/t28-,29+,34-,35+
InChIKeyFLRBDURUSPTMLX-KJEVINLZSA-N
XLogP3.02
TPSA166.63 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-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 (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102430725) is dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@]12CN(Cc3cccnn3)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(Cc1noc(-c3ccccc3)n1)[C@H]2c1ccccn1.
What is the InChIKey of dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is FLRBDURUSPTMLX-KJEVINLZSA-N. The full InChI is InChI=1S/C35H32N8O6/c1-47-32(45)34-21-42(19-24-13-10-18-38-40-24)22-35(31(34)44,33(46)48-2)29(26-15-7-9-17-37-26)43(28(34)25-14-6-8-16-36-25)20-27-39-30(49-41-27)23-11-4-3-5-12-23/h3-18,28-29H,19-22H2,1-2H3/t28-,29+,34-,35+.
What are the key properties of dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 660.69 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4S,5R)-9-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridazin-3-ylmethyl)-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102430725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).