6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one

C18H22N2O5S — CID 162631423

IUPAC6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one
SMILESCOC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3[nH]c(=O)cc(C)c3c1)C2
InChIInChI=1S/C18H22N2O5S/c1-12-5-17(21)19-16-4-3-14(6-15(12)16)26(22,23)20-7-13-8-25-11-18(13,9-20)10-24-2/h3-6,13H,7-11H2,1-2H3,(H,19,21)/t13-,18-/m0/s1
InChIKeyWCMMZCCRMDHSKP-UGSOOPFHSA-N
MW378.45 g/mol
LogP1.12
Rot. Bonds4

About 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one

6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one (PubChem CID 162631423) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one
PubChem CID162631423
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one
SMILESCOC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3[nH]c(=O)cc(C)c3c1)C2
InChIInChI=1S/C18H22N2O5S/c1-12-5-17(21)19-16-4-3-14(6-15(12)16)26(22,23)20-7-13-8-25-11-18(13,9-20)10-24-2/h3-6,13H,7-11H2,1-2H3,(H,19,21)/t13-,18-/m0/s1
InChIKeyWCMMZCCRMDHSKP-UGSOOPFHSA-N
XLogP1.12
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one (CID 162631423) is 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one is COC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccc3[nH]c(=O)cc(C)c3c1)C2.
What is the InChIKey of 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one?
The InChIKey is WCMMZCCRMDHSKP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-12-5-17(21)19-16-4-3-14(6-15(12)16)26(22,23)20-7-13-8-25-11-18(13,9-20)10-24-2/h3-6,13H,7-11H2,1-2H3,(H,19,21)/t13-,18-/m0/s1.
What are the key properties of 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one?
6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one has a molecular weight of 378.45 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 162631423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).