1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate

C26H38N2O6 — CID 162935194

IUPAC1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
SMILESCC=C(C)C(=O)OC1CC2CC(OC(=O)C=C(C)C(=O)OC3CC4CCC(C3)N4C)CC1N2C
InChIInChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,9,17-23H,7-8,10-14H2,1-5H3
InChIKeyCNZQGLUNWSBMAN-UHFFFAOYSA-N
MW474.60 g/mol
LogP2.76
Rot. Bonds6

About 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate

1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate (PubChem CID 162935194) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
PubChem CID162935194
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
SMILESCC=C(C)C(=O)OC1CC2CC(OC(=O)C=C(C)C(=O)OC3CC4CCC(C3)N4C)CC1N2C
InChIInChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,9,17-23H,7-8,10-14H2,1-5H3
InChIKeyCNZQGLUNWSBMAN-UHFFFAOYSA-N
XLogP2.76
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate?
The IUPAC name of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate (CID 162935194) is 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate?
The canonical SMILES for 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate is CC=C(C)C(=O)OC1CC2CC(OC(=O)C=C(C)C(=O)OC3CC4CCC(C3)N4C)CC1N2C.
What is the InChIKey of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate?
The InChIKey is CNZQGLUNWSBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-6-15(2)25(30)34-23-13-19-12-21(14-22(23)28(19)5)32-24(29)9-16(3)26(31)33-20-10-17-7-8-18(11-20)27(17)4/h6,9,17-23H,7-8,10-14H2,1-5H3.
What are the key properties of 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate?
1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate has a molecular weight of 474.60 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate is sourced from PubChem (CID 162935194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).