methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate

C34H44N4O6 — CID 139177282

IUPACmethyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2.COC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2
InChIInChI=1S/2C17H22N2O3/c2*1-19(13-3-11-18-12-4-13)14(20)16-5-8-17(9-6-16,10-7-16)15(21)22-2/h2*3-4,11-12H,5-10H2,1-2H3
InChIKeyGZBKESVKDZQOET-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.12
Rot. Bonds6

About methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 139177282) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID139177282
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Namemethyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2.COC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2
InChIInChI=1S/2C17H22N2O3/c2*1-19(13-3-11-18-12-4-13)14(20)16-5-8-17(9-6-16,10-7-16)15(21)22-2/h2*3-4,11-12H,5-10H2,1-2H3
InChIKeyGZBKESVKDZQOET-UHFFFAOYSA-N
XLogP5.12
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate (CID 139177282) is methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2.COC(=O)C12CCC(C(=O)N(C)c3ccncc3)(CC1)CC2.
What is the InChIKey of methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GZBKESVKDZQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N2O3/c2*1-19(13-3-11-18-12-4-13)14(20)16-5-8-17(9-6-16,10-7-16)15(21)22-2/h2*3-4,11-12H,5-10H2,1-2H3.
What are the key properties of methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(pyridin-4-yl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 139177282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).