3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione

C17H22N4O5S — CID 155918898

IUPAC3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione
SMILESCN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc3[nH]c(=O)n(C)c(=O)c3c1)C2
InChIInChI=1S/C17H22N4O5S/c1-19-6-11-7-21(12(8-19)10-26-9-11)27(24,25)13-3-4-15-14(5-13)16(22)20(2)17(23)18-15/h3-5,11-12H,6-10H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
InChIKeyYPUWXJVIMZQJDI-RYUDHWBXSA-N
MW394.45 g/mol
LogP-0.82
Rot. Bonds2

About 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione

3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione (PubChem CID 155918898) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione
PubChem CID155918898
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione
SMILESCN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc3[nH]c(=O)n(C)c(=O)c3c1)C2
InChIInChI=1S/C17H22N4O5S/c1-19-6-11-7-21(12(8-19)10-26-9-11)27(24,25)13-3-4-15-14(5-13)16(22)20(2)17(23)18-15/h3-5,11-12H,6-10H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
InChIKeyYPUWXJVIMZQJDI-RYUDHWBXSA-N
XLogP-0.82
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione (CID 155918898) is 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione is CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc3[nH]c(=O)n(C)c(=O)c3c1)C2.
What is the InChIKey of 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione?
The InChIKey is YPUWXJVIMZQJDI-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-19-6-11-7-21(12(8-19)10-26-9-11)27(24,25)13-3-4-15-14(5-13)16(22)20(2)17(23)18-15/h3-5,11-12H,6-10H2,1-2H3,(H,18,23)/t11-,12-/m0/s1.
What are the key properties of 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione?
3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione has a molecular weight of 394.45 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]sulfonyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 155918898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).