6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione

C17H21N3O6S — CID 163318598

IUPAC6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
SMILESCn1c(=O)c2cc(S(=O)(=O)N3C[C@H]4COC[C@@]4(CO)C3)ccc2n(C)c1=O
InChIInChI=1S/C17H21N3O6S/c1-18-14-4-3-12(5-13(14)15(22)19(2)16(18)23)27(24,25)20-6-11-7-26-10-17(11,8-20)9-21/h3-5,11,21H,6-10H2,1-2H3/t11-,17-/m0/s1
InChIKeyUNPCZYVSNBYJTA-GTNSWQLSSA-N
MW395.44 g/mol
LogP-1.13
Rot. Bonds3

About 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione

6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione (PubChem CID 163318598) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
PubChem CID163318598
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione
SMILESCn1c(=O)c2cc(S(=O)(=O)N3C[C@H]4COC[C@@]4(CO)C3)ccc2n(C)c1=O
InChIInChI=1S/C17H21N3O6S/c1-18-14-4-3-12(5-13(14)15(22)19(2)16(18)23)27(24,25)20-6-11-7-26-10-17(11,8-20)9-21/h3-5,11,21H,6-10H2,1-2H3/t11-,17-/m0/s1
InChIKeyUNPCZYVSNBYJTA-GTNSWQLSSA-N
XLogP-1.13
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione with MolForge

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Related Compounds

6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,3-dimethylquinazoline-2,4-dione
CID 4095521
[(3aR,7aR)-2-(3,4-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137345027
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
1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
CID 22642050
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137336326
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420502
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
(2R)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]propanoic acid
CID 51983971
(3aR,6aS)-3a-(methoxymethyl)-5-(4-pentylphenyl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162630093
[(3aS,7aR)-2-(3-chloro-2-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812049

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione?
The IUPAC name of 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione (CID 163318598) is 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione?
The canonical SMILES for 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione is Cn1c(=O)c2cc(S(=O)(=O)N3C[C@H]4COC[C@@]4(CO)C3)ccc2n(C)c1=O.
What is the InChIKey of 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione?
The InChIKey is UNPCZYVSNBYJTA-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-18-14-4-3-12(5-13(14)15(22)19(2)16(18)23)27(24,25)20-6-11-7-26-10-17(11,8-20)9-21/h3-5,11,21H,6-10H2,1-2H3/t11-,17-/m0/s1.
What are the key properties of 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione?
6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione has a molecular weight of 395.44 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-1,3-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 163318598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).