dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C36H41N7O6 — CID 102128805

IUPACdimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(CCN(Cc3ccccn3)Cc3ccccn3)CC(C(=O)OC)(C(c3ccccn3)N(C)C1c1ccccn1)C2(O)O
InChIInChI=1S/C36H41N7O6/c1-41-30(28-14-6-10-18-39-28)34(32(44)48-2)24-43(21-20-42(22-26-12-4-8-16-37-26)23-27-13-5-9-17-38-27)25-35(33(45)49-3,36(34,46)47)31(41)29-15-7-11-19-40-29/h4-19,30-31,46-47H,20-25H2,1-3H3
InChIKeyMWGCFIMDLKVCIV-UHFFFAOYSA-N
MW667.77 g/mol
LogP2.01
Rot. Bonds11

About dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 102128805) has the molecular formula C36H41N7O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID102128805
Molecular FormulaC36H41N7O6
Molecular Weight667.77 g/mol
Exact Mass667.31
IUPAC Namedimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(CCN(Cc3ccccn3)Cc3ccccn3)CC(C(=O)OC)(C(c3ccccn3)N(C)C1c1ccccn1)C2(O)O
InChIInChI=1S/C36H41N7O6/c1-41-30(28-14-6-10-18-39-28)34(32(44)48-2)24-43(21-20-42(22-26-12-4-8-16-37-26)23-27-13-5-9-17-38-27)25-35(33(45)49-3,36(34,46)47)31(41)29-15-7-11-19-40-29/h4-19,30-31,46-47H,20-25H2,1-3H3
InChIKeyMWGCFIMDLKVCIV-UHFFFAOYSA-N
XLogP2.01
TPSA154.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-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 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 102128805) is dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(CCN(Cc3ccccn3)Cc3ccccn3)CC(C(=O)OC)(C(c3ccccn3)N(C)C1c1ccccn1)C2(O)O.
What is the InChIKey of dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is MWGCFIMDLKVCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-41-30(28-14-6-10-18-39-28)34(32(44)48-2)24-43(21-20-42(22-26-12-4-8-16-37-26)23-27-13-5-9-17-38-27)25-35(33(45)49-3,36(34,46)47)31(41)29-15-7-11-19-40-29/h4-19,30-31,46-47H,20-25H2,1-3H3.
What are the key properties of dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 667.77 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-9,9-dihydroxy-3-methyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 102128805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).