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

C30H37N3O4S — CID 157113228

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

[(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 157113228) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 157113228
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COc1cc(N)ccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C)c4C)cc3)[C@@H]2C1
• InChI: InChI=1S/C30H37N3O4S/c1-20-7-6-8-25(21(20)2)22-9-11-23(12-10-22)30-26-18-32(15-4-5-16-33(26)27(30)19-34)38(35,36)29-14-13-24(31)17-28(29)37-3/h6-14,17,26-27,30,34H,4-5,15-16,18-19,31H2,1-3H3/t26-,27+,30-/m0/s1
• InChIKey: LSSNENYXGSYJEZ-DURBRWELSA-N
• XLogP: 4.17
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 157113228) is [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cc(N)ccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C)c4C)cc3)[C@@H]2C1.

What is the InChIKey of [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is LSSNENYXGSYJEZ-DURBRWELSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-20-7-6-8-25(21(20)2)22-9-11-23(12-10-22)30-26-18-32(15-4-5-16-33(26)27(30)19-34)38(35,36)29-14-13-24(31)17-28(29)37-3/h6-14,17,26-27,30,34H,4-5,15-16,18-19,31H2,1-3H3/t26-,27+,30-/m0/s1.

What are the key properties of [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 535.71 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S)-6-(4-amino-2-methoxyphenyl)sulfonyl-9-[4-(2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 157113228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).