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

C19H22N2O3 — CID 162637105

IUPAC[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2nc(C)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2c1
InChIInChI=1S/C19H22N2O3/c1-12-3-4-17-14(5-12)6-16(13(2)20-17)18(23)21-7-15-8-24-11-19(15,9-21)10-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m0/s1
InChIKeyHZECOAZNPWYMMY-KXBFYZLASA-N
MW326.40 g/mol
LogP1.93
Rot. Bonds2

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

[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone (PubChem CID 162637105) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone
PubChem CID162637105
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2nc(C)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2c1
InChIInChI=1S/C19H22N2O3/c1-12-3-4-17-14(5-12)6-16(13(2)20-17)18(23)21-7-15-8-24-11-19(15,9-21)10-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m0/s1
InChIKeyHZECOAZNPWYMMY-KXBFYZLASA-N
XLogP1.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone (CID 162637105) is [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone is Cc1ccc2nc(C)c(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2c1.
What is the InChIKey of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone?
The InChIKey is HZECOAZNPWYMMY-KXBFYZLASA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-3-4-17-14(5-12)6-16(13(2)20-17)18(23)21-7-15-8-24-11-19(15,9-21)10-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone?
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone is sourced from PubChem (CID 162637105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).