3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C16H20N2O2 — CID 4728643

IUPAC3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccnc1NC(=O)C12CCC(C1)C(C)(C)C2=O
InChIInChI=1S/C16H20N2O2/c1-10-5-4-8-17-12(10)18-14(20)16-7-6-11(9-16)15(2,3)13(16)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18,20)
InChIKeyWBUALRQZGABIIO-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.72
Rot. Bonds2

About 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide

3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728643) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728643
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccnc1NC(=O)C12CCC(C1)C(C)(C)C2=O
InChIInChI=1S/C16H20N2O2/c1-10-5-4-8-17-12(10)18-14(20)16-7-6-11(9-16)15(2,3)13(16)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18,20)
InChIKeyWBUALRQZGABIIO-UHFFFAOYSA-N
XLogP2.72
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4728643) is 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide is Cc1cccnc1NC(=O)C12CCC(C1)C(C)(C)C2=O.
What is the InChIKey of 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WBUALRQZGABIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-5-4-8-17-12(10)18-14(20)16-7-6-11(9-16)15(2,3)13(16)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18,20).
What are the key properties of 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(3-methyl-2-pyridinyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).