[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone

C19H22N2O3 — CID 97420894

IUPAC[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C19H22N2O3/c1-2-23-12-19-11-21(9-16(19)10-24-13-19)18(22)15-5-6-17-14(8-15)4-3-7-20-17/h3-8,16H,2,9-13H2,1H3/t16-,19-/m1/s1
InChIKeyXIPWRCFKHMEKFY-VQIMIIECSA-N
MW326.40 g/mol
LogP2.36
Rot. Bonds4

About [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone

[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone (PubChem CID 97420894) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone
PubChem CID97420894
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C19H22N2O3/c1-2-23-12-19-11-21(9-16(19)10-24-13-19)18(22)15-5-6-17-14(8-15)4-3-7-20-17/h3-8,16H,2,9-13H2,1H3/t16-,19-/m1/s1
InChIKeyXIPWRCFKHMEKFY-VQIMIIECSA-N
XLogP2.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone (CID 97420894) is [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone is CCOC[C@]12COC[C@H]1CN(C(=O)c1ccc3ncccc3c1)C2.
What is the InChIKey of [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The InChIKey is XIPWRCFKHMEKFY-VQIMIIECSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-23-12-19-11-21(9-16(19)10-24-13-19)18(22)15-5-6-17-14(8-15)4-3-7-20-17/h3-8,16H,2,9-13H2,1H3/t16-,19-/m1/s1.
What are the key properties of [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone has a molecular weight of 326.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 97420894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).