N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

C16H22N4O6S — CID 169414070

IUPACN-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(C(=O)Cn3ccc(=O)[nH]c3=O)C[C@]23CC[C@H]1O3
InChIInChI=1S/C16H22N4O6S/c1-27(24,25)17-6-10-11-7-20(9-16(11)4-2-12(10)26-16)14(22)8-19-5-3-13(21)18-15(19)23/h3,5,10-12,17H,2,4,6-9H2,1H3,(H,18,21,23)/t10-,11+,12+,16+/m0/s1
InChIKeySKAGHTFQWARZFI-XSUJLISDSA-N
MW398.44 g/mol
LogP-1.91
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide

N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (PubChem CID 169414070) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
PubChem CID169414070
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1[C@H]2CN(C(=O)Cn3ccc(=O)[nH]c3=O)C[C@]23CC[C@H]1O3
InChIInChI=1S/C16H22N4O6S/c1-27(24,25)17-6-10-11-7-20(9-16(11)4-2-12(10)26-16)14(22)8-19-5-3-13(21)18-15(19)23/h3,5,10-12,17H,2,4,6-9H2,1H3,(H,18,21,23)/t10-,11+,12+,16+/m0/s1
InChIKeySKAGHTFQWARZFI-XSUJLISDSA-N
XLogP-1.91
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide (CID 169414070) is N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1[C@H]2CN(C(=O)Cn3ccc(=O)[nH]c3=O)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
The InChIKey is SKAGHTFQWARZFI-XSUJLISDSA-N. The full InChI is InChI=1S/C16H22N4O6S/c1-27(24,25)17-6-10-11-7-20(9-16(11)4-2-12(10)26-16)14(22)8-19-5-3-13(21)18-15(19)23/h3,5,10-12,17H,2,4,6-9H2,1H3,(H,18,21,23)/t10-,11+,12+,16+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide?
N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide has a molecular weight of 398.44 g/mol, XLogP of -1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 169414070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).