[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone

C21H24N2O3 — CID 97421108

IUPAC[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C21H24N2O3/c1-16-5-2-3-7-19(16)20(24)23-10-18-12-26-15-21(18,13-23)14-25-11-17-6-4-8-22-9-17/h2-9,18H,10-15H2,1H3/t18-,21-/m1/s1
InChIKeyFUPZSIUNXZOATI-WIYYLYMNSA-N
MW352.43 g/mol
LogP2.70
Rot. Bonds5

About [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone

[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone (PubChem CID 97421108) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone
PubChem CID97421108
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIInChI=1S/C21H24N2O3/c1-16-5-2-3-7-19(16)20(24)23-10-18-12-26-15-21(18,13-23)14-25-11-17-6-4-8-22-9-17/h2-9,18H,10-15H2,1H3/t18-,21-/m1/s1
InChIKeyFUPZSIUNXZOATI-WIYYLYMNSA-N
XLogP2.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone (CID 97421108) is [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1.
What is the InChIKey of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone?
The InChIKey is FUPZSIUNXZOATI-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-5-2-3-7-19(16)20(24)23-10-18-12-26-15-21(18,13-23)14-25-11-17-6-4-8-22-9-17/h2-9,18H,10-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone?
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 97421108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).