[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H32N2O4S — CID 54667806

IUPAC[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@H]3C2)c1
InChIInChI=1S/C27H32N2O4S/c1-33-23-5-4-6-24(17-23)34(31,32)28-15-2-3-16-29-25(18-28)27(26(29)19-30)22-13-11-21(12-14-22)10-9-20-7-8-20/h4-6,11-14,17,20,25-27,30H,2-3,7-8,15-16,18-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyVRVIXNHSJAFXRW-ZONZVBGPSA-N
MW480.63 g/mol
LogP3.07
Rot. Bonds5

About [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667806) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667806
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@H]3C2)c1
InChIInChI=1S/C27H32N2O4S/c1-33-23-5-4-6-24(17-23)34(31,32)28-15-2-3-16-29-25(18-28)27(26(29)19-30)22-13-11-21(12-14-22)10-9-20-7-8-20/h4-6,11-14,17,20,25-27,30H,2-3,7-8,15-16,18-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyVRVIXNHSJAFXRW-ZONZVBGPSA-N
XLogP3.07
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

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Related Compounds

[(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
[(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
[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667124
(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
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(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,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667806) is [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CC5)cc4)[C@H]3C2)c1.
What is the InChIKey of [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is VRVIXNHSJAFXRW-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-33-23-5-4-6-24(17-23)34(31,32)28-15-2-3-16-29-25(18-28)27(26(29)19-30)22-13-11-21(12-14-22)10-9-20-7-8-20/h4-6,11-14,17,20,25-27,30H,2-3,7-8,15-16,18-19H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 480.63 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3-methoxyphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).