dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C40H35F17N4O6 — CID 162539948

IUPACdimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(Cc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C40H35F17N4O6/c1-60-26(24-9-4-6-16-58-24)31(29(63)65-2)20-61(21-32(28(31)62,30(64)66-3)27(60)25-10-5-7-17-59-25)19-22-11-13-23(14-12-22)67-18-8-15-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h4-7,9-14,16-17,26-27H,8,15,18-21H2,1-3H3
InChIKeyAZFLOPGOBMDHAN-UHFFFAOYSA-N
MW990.71 g/mol
LogP8.78
Rot. Bonds17

About dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 162539948) has the molecular formula C40H35F17N4O6 and a molecular weight of 990.71 g/mol. Its IUPAC name is dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID162539948
Molecular FormulaC40H35F17N4O6
Molecular Weight990.71 g/mol
Exact Mass990.23
IUPAC Namedimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(Cc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C40H35F17N4O6/c1-60-26(24-9-4-6-16-58-24)31(29(63)65-2)20-61(21-32(28(31)62,30(64)66-3)27(60)25-10-5-7-17-59-25)19-22-11-13-23(14-12-22)67-18-8-15-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h4-7,9-14,16-17,26-27H,8,15,18-21H2,1-3H3
InChIKeyAZFLOPGOBMDHAN-UHFFFAOYSA-N
XLogP8.78
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.71
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-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-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 162539948) is dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(Cc3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is AZFLOPGOBMDHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F17N4O6/c1-60-26(24-9-4-6-16-58-24)31(29(63)65-2)20-61(21-32(28(31)62,30(64)66-3)27(60)25-10-5-7-17-59-25)19-22-11-13-23(14-12-22)67-18-8-15-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h4-7,9-14,16-17,26-27H,8,15,18-21H2,1-3H3.
What are the key properties of dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 990.71 g/mol, XLogP of 8.78, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl]-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 162539948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).