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

C21H26N2O2 — CID 70770098

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone
SMILESCCc1ccc2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C21H26N2O2/c1-3-15-6-7-19-17(10-15)18(9-14(2)22-19)20(25)23-11-16-5-4-8-21(16,12-23)13-24/h6-7,9-10,16,24H,3-5,8,11-13H2,1-2H3/t16-,21+/m1/s1
InChIKeyOUNYHJKLDQMYST-IERDGZPVSA-N
MW338.45 g/mol
LogP3.34
Rot. Bonds3

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

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone (PubChem CID 70770098) 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]-(6-ethyl-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone
PubChem CID70770098
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]-(6-ethyl-2-methylquinolin-4-yl)methanone
SMILESCCc1ccc2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C21H26N2O2/c1-3-15-6-7-19-17(10-15)18(9-14(2)22-19)20(25)23-11-16-5-4-8-21(16,12-23)13-24/h6-7,9-10,16,24H,3-5,8,11-13H2,1-2H3/t16-,21+/m1/s1
InChIKeyOUNYHJKLDQMYST-IERDGZPVSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone (CID 70770098) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone is CCc1ccc2nc(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]-(6-ethyl-2-methylquinolin-4-yl)methanone?
The InChIKey is OUNYHJKLDQMYST-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-15-6-7-19-17(10-15)18(9-14(2)22-19)20(25)23-11-16-5-4-8-21(16,12-23)13-24/h6-7,9-10,16,24H,3-5,8,11-13H2,1-2H3/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]-(6-ethyl-2-methylquinolin-4-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-ethyl-2-methylquinolin-4-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.34, 3 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]-(6-ethyl-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 70770098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).