[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone

C21H26N2O2 — CID 70726410

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
SMILESCc1cc(C)c2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C21H26N2O2/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-10-16-5-4-6-21(16,11-23)12-24/h7-9,16,24H,4-6,10-12H2,1-3H3/t16-,21+/m1/s1
InChIKeyFWVDQIJMEGRYMA-IERDGZPVSA-N
MW338.45 g/mol
LogP3.39
Rot. Bonds2

About [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone (PubChem CID 70726410) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
PubChem CID70726410
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
SMILESCc1cc(C)c2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C21H26N2O2/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-10-16-5-4-6-21(16,11-23)12-24/h7-9,16,24H,4-6,10-12H2,1-3H3/t16-,21+/m1/s1
InChIKeyFWVDQIJMEGRYMA-IERDGZPVSA-N
XLogP3.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70732609
piperidin-1-yl-(2,6,8-trimethylquinolin-4-yl)methanone
CID 46291566
[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 70782397
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72930329
[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 133125911
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 70742379
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 133120312
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(2,5,7-trimethylquinolin-4-yl)methanone
CID 95721965
(3-aminopiperidin-1-yl)-(2-cyclopropyl-6,8-dimethylquinolin-4-yl)methanone
CID 119380047
(2,8-dimethylquinolin-4-yl)-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 96572515
N-(cyanomethyl)-N,2,6,8-tetramethylquinoline-4-carboxamide
CID 53015626

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone (CID 70726410) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone is Cc1cc(C)c2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1.
What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone?
The InChIKey is FWVDQIJMEGRYMA-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-10-16-5-4-6-21(16,11-23)12-24/h7-9,16,24H,4-6,10-12H2,1-3H3/t16-,21+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone is sourced from PubChem (CID 70726410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).