(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H26N2O2 — CID 154569329

IUPAC(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2cccc(C)c2nc1C
InChIInChI=1S/C21H26N2O2/c1-4-21(12-24)11-16-8-9-18(21)23(16)20(25)17-10-15-7-5-6-13(2)19(15)22-14(17)3/h5-7,10,16,18,24H,4,8-9,11-12H2,1-3H3/t16-,18+,21-/m0/s1
InChIKeyWTDPHACCSDHZDV-CDXJDZJCSA-N
MW338.45 g/mol
LogP3.62
Rot. Bonds3

About (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 154569329) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID154569329
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2cccc(C)c2nc1C
InChIInChI=1S/C21H26N2O2/c1-4-21(12-24)11-16-8-9-18(21)23(16)20(25)17-10-15-7-5-6-13(2)19(15)22-14(17)3/h5-7,10,16,18,24H,4,8-9,11-12H2,1-3H3/t16-,18+,21-/m0/s1
InChIKeyWTDPHACCSDHZDV-CDXJDZJCSA-N
XLogP3.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 154569329) is (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2cccc(C)c2nc1C.
What is the InChIKey of (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is WTDPHACCSDHZDV-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-21(12-24)11-16-8-9-18(21)23(16)20(25)17-10-15-7-5-6-13(2)19(15)22-14(17)3/h5-7,10,16,18,24H,4,8-9,11-12H2,1-3H3/t16-,18+,21-/m0/s1.
What are the key properties of (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 154569329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).