(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane

C27H34N4O3S — CID 135212800

IUPAC(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1C(c2ccc(-c3ccccc3C)cc2)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCCCN12
InChIInChI=1S/C27H34N4O3S/c1-20-8-4-5-9-23(20)21-10-12-22(13-11-21)27-24-16-30(35(32,33)26-17-29(2)19-28-26)14-6-7-15-31(24)25(27)18-34-3/h4-5,8-13,17,19,24-25,27H,6-7,14-16,18H2,1-3H3/t24-,25-,27?/m1/s1
InChIKeyVDINHZCRXMNILR-ATPQGXJXSA-N
MW494.66 g/mol
LogP3.66
Rot. Bonds6

About (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane

(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane (PubChem CID 135212800) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

Compound Name(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane
PubChem CID135212800
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane
SMILESCOC[C@@H]1C(c2ccc(-c3ccccc3C)cc2)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCCCN12
InChIInChI=1S/C27H34N4O3S/c1-20-8-4-5-9-23(20)21-10-12-22(13-11-21)27-24-16-30(35(32,33)26-17-29(2)19-28-26)14-6-7-15-31(24)25(27)18-34-3/h4-5,8-13,17,19,24-25,27H,6-7,14-16,18H2,1-3H3/t24-,25-,27?/m1/s1
InChIKeyVDINHZCRXMNILR-ATPQGXJXSA-N
XLogP3.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668667
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667861
[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
CID 135209522
[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667261
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
CID 167269803
(8R,9S,10S)-9-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 122651529
(9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 135209624
(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane
CID 135209497
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(8S,9R,10S)-6-benzylsulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666517

Frequently Asked Questions

What is the IUPAC name of (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane?
The IUPAC name of (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane (CID 135212800) is (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane.
What is the SMILES notation for (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane?
The canonical SMILES for (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1C(c2ccc(-c3ccccc3C)cc2)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCCCN12.
What is the InChIKey of (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane?
The InChIKey is VDINHZCRXMNILR-ATPQGXJXSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-20-8-4-5-9-23(20)21-10-12-22(13-11-21)27-24-16-30(35(32,33)26-17-29(2)19-28-26)14-6-7-15-31(24)25(27)18-34-3/h4-5,8-13,17,19,24-25,27H,6-7,14-16,18H2,1-3H3/t24-,25-,27?/m1/s1.
What are the key properties of (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane?
(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 494.66 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 135212800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).