1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H26N2O5S — CID 137337224

IUPAC1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H]4COCC[C@]4(CO)C3)ccc21
InChIInChI=1S/C19H26N2O5S/c1-14(23)21-7-2-3-15-9-17(4-5-18(15)21)27(24,25)20-10-16-11-26-8-6-19(16,12-20)13-22/h4-5,9,16,22H,2-3,6-8,10-13H2,1H3/t16-,19-/m1/s1
InChIKeyZCDUJSNJLPCBNP-VQIMIIECSA-N
MW394.49 g/mol
LogP1.01
Rot. Bonds3

About 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 137337224) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID137337224
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H]4COCC[C@]4(CO)C3)ccc21
InChIInChI=1S/C19H26N2O5S/c1-14(23)21-7-2-3-15-9-17(4-5-18(15)21)27(24,25)20-10-16-11-26-8-6-19(16,12-20)13-22/h4-5,9,16,22H,2-3,6-8,10-13H2,1H3/t16-,19-/m1/s1
InChIKeyZCDUJSNJLPCBNP-VQIMIIECSA-N
XLogP1.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-acetyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 110292834
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-[5-(2,2,6-trimethylmorpholin-4-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 48629717
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110657916
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660577
1-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113098078
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
CID 92714855

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 137337224) is 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H]4COCC[C@]4(CO)C3)ccc21.
What is the InChIKey of 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is ZCDUJSNJLPCBNP-VQIMIIECSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-14(23)21-7-2-3-15-9-17(4-5-18(15)21)27(24,25)20-10-16-11-26-8-6-19(16,12-20)13-22/h4-5,9,16,22H,2-3,6-8,10-13H2,1H3/t16-,19-/m1/s1.
What are the key properties of 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 394.49 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 137337224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).