2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C28H31N5O3S — CID 3800921

About 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 3800921) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• PubChem CID: 3800921
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
• SMILES: COc1cccc(CC(=O)N2CCC3(CC2)CCN(C(=O)CSc2nccc(-c4ccccn4)n2)C3)c1
• InChI: InChI=1S/C28H31N5O3S/c1-36-22-6-4-5-21(17-22)18-25(34)32-14-9-28(10-15-32)11-16-33(20-28)26(35)19-37-27-30-13-8-24(31-27)23-7-2-3-12-29-23/h2-8,12-13,17H,9-11,14-16,18-20H2,1H3
• InChIKey: ASRSXYMGKHQQBN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The IUPAC name of 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 3800921) is 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

What is the SMILES notation for 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The canonical SMILES for 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is COc1cccc(CC(=O)N2CCC3(CC2)CCN(C(=O)CSc2nccc(-c4ccccn4)n2)C3)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

The InChIKey is ASRSXYMGKHQQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-36-22-6-4-5-21(17-22)18-25(34)32-14-9-28(10-15-32)11-16-33(20-28)26(35)19-37-27-30-13-8-24(31-27)23-7-2-3-12-29-23/h2-8,12-13,17H,9-11,14-16,18-20H2,1H3.

What are the key properties of 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?

2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 517.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-1-[2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 3800921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).