(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C18H24N6O4S — CID 118267500

IUPAC(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24N6O4S/c1-28-12-13-10-23(11-14-8-20-22-21-14)18(25)17-6-2-5-16(13)24(17)29(26,27)15-4-3-7-19-9-15/h3-4,7-9,13,16-17H,2,5-6,10-12H2,1H3,(H,20,21,22)/t13-,16+,17?/m1/s1
InChIKeyQJELRPFPHXXBOX-WBTZKQGOSA-N
MW420.50 g/mol
LogP0.42
Rot. Bonds6

About (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118267500) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118267500
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOC[C@H]1CN(Cc2cn[nH]n2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H24N6O4S/c1-28-12-13-10-23(11-14-8-20-22-21-14)18(25)17-6-2-5-16(13)24(17)29(26,27)15-4-3-7-19-9-15/h3-4,7-9,13,16-17H,2,5-6,10-12H2,1H3,(H,20,21,22)/t13-,16+,17?/m1/s1
InChIKeyQJELRPFPHXXBOX-WBTZKQGOSA-N
XLogP0.42
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]benzamide
CID 118257741
N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
CID 118267393
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267400
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257780
(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257718
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120729
3-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylpyridine
CID 110271118
(1S,5R)-3-methylsulfonyl-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70744746
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119834
6-(methoxymethyl)-1-methyl-5-pyridin-3-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 131695597
3-(methoxymethyl)-2-methyl-8-pyridin-3-ylsulfonyl-2,8-diazaspiro[4.5]decane
CID 131648490
N-(cyclobutylmethyl)pyridine-3-sulfonamide
CID 47331342

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118267500) is (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COC[C@H]1CN(Cc2cn[nH]n2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1cccnc1.
What is the InChIKey of (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is QJELRPFPHXXBOX-WBTZKQGOSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-28-12-13-10-23(11-14-8-20-22-21-14)18(25)17-6-2-5-16(13)24(17)29(26,27)15-4-3-7-19-9-15/h3-4,7-9,13,16-17H,2,5-6,10-12H2,1H3,(H,20,21,22)/t13-,16+,17?/m1/s1.
What are the key properties of (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 420.50 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(methoxymethyl)-10-pyridin-3-ylsulfonyl-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118267500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).