(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C14H18BrN3O2 — CID 128665165

IUPAC(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ncc1Br
InChIInChI=1S/C14H18BrN3O2/c1-18(2)11-6-13(16-7-10(11)15)17-14(19)9-5-8-3-4-12(9)20-8/h6-9,12H,3-5H2,1-2H3,(H,16,17,19)/t8-,9-,12+/m1/s1
InChIKeyIRWQAPVRRJCXDB-LNLATYFQSA-N
MW340.22 g/mol
LogP2.42
Rot. Bonds3

About (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 128665165) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID128665165
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ncc1Br
InChIInChI=1S/C14H18BrN3O2/c1-18(2)11-6-13(16-7-10(11)15)17-14(19)9-5-8-3-4-12(9)20-8/h6-9,12H,3-5H2,1-2H3,(H,16,17,19)/t8-,9-,12+/m1/s1
InChIKeyIRWQAPVRRJCXDB-LNLATYFQSA-N
XLogP2.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 128665165) is (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CN(C)c1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ncc1Br.
What is the InChIKey of (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IRWQAPVRRJCXDB-LNLATYFQSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-18(2)11-6-13(16-7-10(11)15)17-14(19)9-5-8-3-4-12(9)20-8/h6-9,12H,3-5H2,1-2H3,(H,16,17,19)/t8-,9-,12+/m1/s1.
What are the key properties of (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 128665165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).