5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C25H31N3O5S — CID 90465846

About 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90465846) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 90465846
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
• InChI: InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)23-6-3-18(13-26-23)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
• InChIKey: MNRNPWKNUOBWBG-QFIPXVFZSA-N
• XLogP: 2.49
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	2.49
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-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 90465846) is 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is MNRNPWKNUOBWBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)23-6-3-18(13-26-23)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[(1R)-1-hydroxy-2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 485.61 g/mol, XLogP of 2.49, 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-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90465846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).