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

C20H24N2O2 — CID 70709819

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C20H24N2O2/c1-13-5-6-18-16(8-13)17(9-14(2)21-18)19(24)22-10-15-4-3-7-20(15,11-22)12-23/h5-6,8-9,15,23H,3-4,7,10-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyJPMPPKICCYABPE-QRWLVFNGSA-N
MW324.42 g/mol
LogP3.09
Rot. Bonds2

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

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone (PubChem CID 70709819) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone
PubChem CID70709819
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone
SMILESCc1ccc2nc(C)cc(C(=O)N3C[C@H]4CCC[C@@]4(CO)C3)c2c1
InChIInChI=1S/C20H24N2O2/c1-13-5-6-18-16(8-13)17(9-14(2)21-18)19(24)22-10-15-4-3-7-20(15,11-22)12-23/h5-6,8-9,15,23H,3-4,7,10-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyJPMPPKICCYABPE-QRWLVFNGSA-N
XLogP3.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.09
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-dimethylquinolin-4-yl)methanone with MolForge

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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-dimethylquinolin-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone (CID 70709819) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-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-dimethylquinolin-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone is Cc1ccc2nc(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-dimethylquinolin-4-yl)methanone?
The InChIKey is JPMPPKICCYABPE-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-13-5-6-18-16(8-13)17(9-14(2)21-18)19(24)22-10-15-4-3-7-20(15,11-22)12-23/h5-6,8-9,15,23H,3-4,7,10-12H2,1-2H3/t15-,20+/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-dimethylquinolin-4-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6-dimethylquinolin-4-yl)methanone has a molecular weight of 324.42 g/mol, XLogP of 3.09, 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-dimethylquinolin-4-yl)methanone is sourced from PubChem (CID 70709819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).