5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C27H33N3O6S — CID 71557968

About 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557968) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 71557968
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c([C@@H](O)CN2CCCC3(CCCN(C(=O)c4ccc(S(C)(=O)=O)nc4)C3)C2)ccc2c1COC2=O
• InChI: InChI=1S/C27H33N3O6S/c1-18-20(6-7-21-22(18)15-36-26(21)33)23(31)14-29-11-3-9-27(16-29)10-4-12-30(17-27)25(32)19-5-8-24(28-13-19)37(2,34)35/h5-8,13,23,31H,3-4,9-12,14-17H2,1-2H3/t23-,27?/m0/s1
• InChIKey: GRBBCPUWDYNWNU-DCCUJTHKSA-N
• XLogP: 2.52
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557968) is 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCCC3(CCCN(C(=O)c4ccc(S(C)(=O)=O)nc4)C3)C2)ccc2c1COC2=O.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is GRBBCPUWDYNWNU-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-18-20(6-7-21-22(18)15-36-26(21)33)23(31)14-29-11-3-9-27(16-29)10-4-12-30(17-27)25(32)19-5-8-24(28-13-19)37(2,34)35/h5-8,13,23,31H,3-4,9-12,14-17H2,1-2H3/t23-,27?/m0/s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 527.64 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[2-(6-methylsulfonylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).