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

C18H22N4O3 — CID 97421127

IUPAC[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cn1
InChIInChI=1S/C18H22N4O3/c1-21-7-15(6-20-21)17(23)22-8-16-10-25-13-18(16,11-22)12-24-9-14-3-2-4-19-5-14/h2-7,16H,8-13H2,1H3/t16-,18-/m1/s1
InChIKeyLSRBCSWYYKLYAC-SJLPKXTDSA-N
MW342.40 g/mol
LogP1.12
Rot. Bonds5

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

[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 97421127) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 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]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID97421127
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cn1
InChIInChI=1S/C18H22N4O3/c1-21-7-15(6-20-21)17(23)22-8-16-10-25-13-18(16,11-22)12-24-9-14-3-2-4-19-5-14/h2-7,16H,8-13H2,1H3/t16-,18-/m1/s1
InChIKeyLSRBCSWYYKLYAC-SJLPKXTDSA-N
XLogP1.12
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)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]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone (CID 97421127) is [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)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]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cn1.
What is the InChIKey of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LSRBCSWYYKLYAC-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-7-15(6-20-21)17(23)22-8-16-10-25-13-18(16,11-22)12-24-9-14-3-2-4-19-5-14/h2-7,16H,8-13H2,1H3/t16-,18-/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]-(1-methylpyrazol-4-yl)methanone?
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 97421127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).