(1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C20H22N2O3 — CID 40637214

About (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 40637214) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 40637214
• Molecular Formula: C20H22N2O3
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.16
• IUPAC Name: (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: Cc1ccc2cccc(NC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2n1
• InChI: InChI=1S/C20H22N2O3/c1-12-8-9-13-6-5-7-14(15(13)21-12)22-16(23)20-11-10-19(4,17(24)25-20)18(20,2)3/h5-9H,10-11H2,1-4H3,(H,22,23)/t19-,20+/m0/s1
• InChIKey: RKZBSCKWPBAGGK-VQTJNVASSA-N
• XLogP: 3.60
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 40637214) is (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is Cc1ccc2cccc(NC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2n1.

What is the InChIKey of (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is RKZBSCKWPBAGGK-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-8-9-13-6-5-7-14(15(13)21-12)22-16(23)20-11-10-19(4,17(24)25-20)18(20,2)3/h5-9H,10-11H2,1-4H3,(H,22,23)/t19-,20+/m0/s1.

What are the key properties of (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 40637214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).