[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

C116H142F3N13O14S4 — CID 160703401

IUPAC[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)c3ccnn3C)CCCCN21.Cc1cc(S(=O)(=O)N2CCCCN3C(C2)[C@H](c2ccc(-c4cccc(C)c4C)cc2)[C@H]3CO)n(C)n1.Cc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccc(C(=O)CO)n5C)CCCCN4[C@@H]3CO)cc2)c1C
InChIInChI=1S/C30H33F3N2O3S.C30H37N3O5S.2C28H36N4O3S/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-34(16-5-6-17-35(26)27(29)20-38-2)39(36,37)28-11-4-3-10-25(28)30(31,32)33;1-20-7-6-8-24(21(20)2)22-9-11-23(12-10-22)30-26-17-32(15-4-5-16-33(26)27(30)18-34)39(37,38)29-14-13-25(31(29)3)28(36)19-35;1-20-8-7-9-24(21(20)2)22-10-12-23(13-11-22)28-25-18-31(36(33,34)27-14-15-29-30(27)3)16-5-6-17-32(25)26(28)19-35-4;1-19-8-7-9-24(21(19)3)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-20(2)29-30(27)4/h3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3;6-14,26-27,30,34-35H,4-5,15-19H2,1-3H3;7-15,25-26,28H,5-6,16-19H2,1-4H3;7-13,16,25-26,28,33H,5-6,14-15,17-18H2,1-4H3/t26?,27-,29+;26?,27-,30+;2*25?,26-,28+/m1111/s1
InChIKeyRQXHOIMMAAOKEE-YYDQZJNVSA-N
MW2127.75 g/mol
LogP16.64
Rot. Bonds24

About [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 160703401) has the molecular formula C116H142F3N13O14S4 and a molecular weight of 2127.75 g/mol. Its IUPAC name is [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

Compound Name[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
PubChem CID160703401
Molecular FormulaC116H142F3N13O14S4
Molecular Weight2127.75 g/mol
Exact Mass2125.96
IUPAC Name[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)c3ccnn3C)CCCCN21.Cc1cc(S(=O)(=O)N2CCCCN3C(C2)[C@H](c2ccc(-c4cccc(C)c4C)cc2)[C@H]3CO)n(C)n1.Cc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccc(C(=O)CO)n5C)CCCCN4[C@@H]3CO)cc2)c1C
InChIInChI=1S/C30H33F3N2O3S.C30H37N3O5S.2C28H36N4O3S/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-34(16-5-6-17-35(26)27(29)20-38-2)39(36,37)28-11-4-3-10-25(28)30(31,32)33;1-20-7-6-8-24(21(20)2)22-9-11-23(12-10-22)30-26-17-32(15-4-5-16-33(26)27(30)18-34)39(37,38)29-14-13-25(31(29)3)28(36)19-35;1-20-8-7-9-24(21(20)2)22-10-12-23(13-11-22)28-25-18-31(36(33,34)27-14-15-29-30(27)3)16-5-6-17-32(25)26(28)19-35-4;1-19-8-7-9-24(21(19)3)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-20(2)29-30(27)4/h3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3;6-14,26-27,30,34-35H,4-5,15-19H2,1-3H3;7-15,25-26,28H,5-6,16-19H2,1-4H3;7-13,16,25-26,28,33H,5-6,14-15,17-18H2,1-4H3/t26?,27-,29+;26?,27-,30+;2*25?,26-,28+/m1111/s1
InChIKeyRQXHOIMMAAOKEE-YYDQZJNVSA-N
XLogP16.64
TPSA299.27 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.75
LogP ≤ 516.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The IUPAC name of [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane (CID 160703401) is [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane.
What is the SMILES notation for [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The canonical SMILES for [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3)cc2)C2CN(S(=O)(=O)c3ccccc3C(F)(F)F)CCCCN21.COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3C)cc2)C2CN(S(=O)(=O)c3ccnn3C)CCCCN21.Cc1cc(S(=O)(=O)N2CCCCN3C(C2)[C@H](c2ccc(-c4cccc(C)c4C)cc2)[C@H]3CO)n(C)n1.Cc1cccc(-c2ccc([C@H]3C4CN(S(=O)(=O)c5ccc(C(=O)CO)n5C)CCCCN4[C@@H]3CO)cc2)c1C.
What is the InChIKey of [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
The InChIKey is RQXHOIMMAAOKEE-YYDQZJNVSA-N. The full InChI is InChI=1S/C30H33F3N2O3S.C30H37N3O5S.2C28H36N4O3S/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-34(16-5-6-17-35(26)27(29)20-38-2)39(36,37)28-11-4-3-10-25(28)30(31,32)33;1-20-7-6-8-24(21(20)2)22-9-11-23(12-10-22)30-26-17-32(15-4-5-16-33(26)27(30)18-34)39(37,38)29-14-13-25(31(29)3)28(36)19-35;1-20-8-7-9-24(21(20)2)22-10-12-23(13-11-22)28-25-18-31(36(33,34)27-14-15-29-30(27)3)16-5-6-17-32(25)26(28)19-35-4;1-19-8-7-9-24(21(19)3)22-10-12-23(13-11-22)28-25-17-31(14-5-6-15-32(25)26(28)18-33)36(34,35)27-16-20(2)29-30(27)4/h3-4,7-15,18,26-27,29H,5-6,16-17,19-20H2,1-2H3;6-14,26-27,30,34-35H,4-5,15-19H2,1-3H3;7-15,25-26,28H,5-6,16-19H2,1-4H3;7-13,16,25-26,28,33H,5-6,14-15,17-18H2,1-4H3/t26?,27-,29+;26?,27-,30+;2*25?,26-,28+/m1111/s1.
What are the key properties of [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane?
[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 2127.75 g/mol, XLogP of 16.64, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2,5-dimethylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;1-[5-[[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]sulfonyl]-1-methylpyrrol-2-yl]-2-hydroxyethanone;(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylpyrazol-3-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 160703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).