4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C16H20N2O3 — CID 2945392

IUPAC4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCc3cccnc3)(OC1=O)C2(C)C
InChIInChI=1S/C16H20N2O3/c1-14(2)15(3)6-7-16(14,21-13(15)20)12(19)18-10-11-5-4-8-17-9-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19)
InChIKeyIMIKZTGKOWXWBU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.82
Rot. Bonds3

About 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2945392) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2945392
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCc3cccnc3)(OC1=O)C2(C)C
InChIInChI=1S/C16H20N2O3/c1-14(2)15(3)6-7-16(14,21-13(15)20)12(19)18-10-11-5-4-8-17-9-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19)
InChIKeyIMIKZTGKOWXWBU-UHFFFAOYSA-N
XLogP1.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2945392) is 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCc3cccnc3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IMIKZTGKOWXWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-14(2)15(3)6-7-16(14,21-13(15)20)12(19)18-10-11-5-4-8-17-9-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-(pyridin-3-ylmethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2945392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).