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

C16H20N2O3 — CID 2980915

IUPAC4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccnc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H20N2O3/c1-10-6-5-9-17-11(10)18-12(19)16-8-7-15(4,13(20)21-16)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,17,18,19)
InChIKeyPDPTZEGRKJUPCD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.45
Rot. Bonds2

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

4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2980915) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2980915
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccnc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C16H20N2O3/c1-10-6-5-9-17-11(10)18-12(19)16-8-7-15(4,13(20)21-16)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,17,18,19)
InChIKeyPDPTZEGRKJUPCD-UHFFFAOYSA-N
XLogP2.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.45
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-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2980915) is 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is Cc1cccnc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is PDPTZEGRKJUPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-6-5-9-17-11(10)18-12(19)16-8-7-15(4,13(20)21-16)14(16,2)3/h5-6,9H,7-8H2,1-4H3,(H,17,18,19).
What are the key properties of 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2980915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).