dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride

C35H34Cl2MnN4O5 — CID 70256397

IUPACdimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride
SMILESCOC(=O)C12CN(Cc3ccccc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccc1)C2c1ccccn1.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/C35H34N4O5.2ClH.Mn/c1-43-32(41)34-23-38(21-25-13-5-3-6-14-25)24-35(31(34)40,33(42)44-2)30(28-18-10-12-20-37-28)39(22-26-15-7-4-8-16-26)29(34)27-17-9-11-19-36-27;;;/h3-20,29-30H,21-24H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyOGXIRFDIOKGCDN-UHFFFAOYSA-L
MW716.52 g/mol
LogP-1.82
Rot. Bonds8

About dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride

dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride (PubChem CID 70256397) has the molecular formula C35H34Cl2MnN4O5 and a molecular weight of 716.52 g/mol. Its IUPAC name is dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride.

Molecular Properties

Compound Namedimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride
PubChem CID70256397
Molecular FormulaC35H34Cl2MnN4O5
Molecular Weight716.52 g/mol
Exact Mass715.13
IUPAC Namedimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride
SMILESCOC(=O)C12CN(Cc3ccccc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccc1)C2c1ccccn1.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/C35H34N4O5.2ClH.Mn/c1-43-32(41)34-23-38(21-25-13-5-3-6-14-25)24-35(31(34)40,33(42)44-2)30(28-18-10-12-20-37-28)39(22-26-15-7-4-8-16-26)29(34)27-17-9-11-19-36-27;;;/h3-20,29-30H,21-24H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyOGXIRFDIOKGCDN-UHFFFAOYSA-L
XLogP-1.82
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.52
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride?
The IUPAC name of dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride (CID 70256397) is dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride.
What is the SMILES notation for dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride?
The canonical SMILES for dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride is COC(=O)C12CN(Cc3ccccc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(Cc1ccccc1)C2c1ccccn1.[Cl-].[Cl-].[Mn+2].
What is the InChIKey of dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride?
The InChIKey is OGXIRFDIOKGCDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H34N4O5.2ClH.Mn/c1-43-32(41)34-23-38(21-25-13-5-3-6-14-25)24-35(31(34)40,33(42)44-2)30(28-18-10-12-20-37-28)39(22-26-15-7-4-8-16-26)29(34)27-17-9-11-19-36-27;;;/h3-20,29-30H,21-24H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride?
dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride has a molecular weight of 716.52 g/mol, XLogP of -1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride is sourced from PubChem (CID 70256397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).