[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H34N2O4S — CID 54669178

IUPAC[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H34N2O4S/c1-20(2)9-10-21-11-13-22(14-12-21)27-25-18-28(15-4-5-16-29(25)26(27)19-30)34(31,32)24-8-6-7-23(17-24)33-3/h6-8,11-14,17,20,25-27,30H,4-5,15-16,18-19H2,1-3H3/t25-,26+,27-/m1/s1
InChIKeyPAGPGUZNPYMQQZ-KWXIBIRDSA-N
MW482.65 g/mol
LogP3.32
Rot. Bonds5

About [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669178) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669178
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]3CO)c1
InChIInChI=1S/C27H34N2O4S/c1-20(2)9-10-21-11-13-22(14-12-21)27-25-18-28(15-4-5-16-29(25)26(27)19-30)34(31,32)24-8-6-7-23(17-24)33-3/h6-8,11-14,17,20,25-27,30H,4-5,15-16,18-19H2,1-3H3/t25-,26+,27-/m1/s1
InChIKeyPAGPGUZNPYMQQZ-KWXIBIRDSA-N
XLogP3.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667806
[(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668750
(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667275
(2S)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667270
(2R)-4-[4-[(8R,9S,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668318
(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668307
[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667124
[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828808
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669178) is [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]3CO)c1.
What is the InChIKey of [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PAGPGUZNPYMQQZ-KWXIBIRDSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-20(2)9-10-21-11-13-22(14-12-21)27-25-18-28(15-4-5-16-29(25)26(27)19-30)34(31,32)24-8-6-7-23(17-24)33-3/h6-8,11-14,17,20,25-27,30H,4-5,15-16,18-19H2,1-3H3/t25-,26+,27-/m1/s1.
What are the key properties of [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 482.65 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).