4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C20H21N3O3 — CID 661156

IUPAC4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(c3ccccn3)c3ccccn3)(OC1=O)C2(C)C
InChIInChI=1S/C20H21N3O3/c1-18(2)19(3)10-11-20(18,26-17(19)25)16(24)23(14-8-4-6-12-21-14)15-9-5-7-13-22-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyXWARXXMNZVNGJV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.26
Rot. Bonds3

About 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 661156) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID661156
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(c3ccccn3)c3ccccn3)(OC1=O)C2(C)C
InChIInChI=1S/C20H21N3O3/c1-18(2)19(3)10-11-20(18,26-17(19)25)16(24)23(14-8-4-6-12-21-14)15-9-5-7-13-22-15/h4-9,12-13H,10-11H2,1-3H3
InChIKeyXWARXXMNZVNGJV-UHFFFAOYSA-N
XLogP3.26
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 661156) is 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(c3ccccn3)c3ccccn3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is XWARXXMNZVNGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-18(2)19(3)10-11-20(18,26-17(19)25)16(24)23(14-8-4-6-12-21-14)15-9-5-7-13-22-15/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N,N-dipyridin-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 661156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).