3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

C28H35N5O3S — CID 3726957

About 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (PubChem CID 3726957) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.

Molecular Properties

• Compound Name: 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
• PubChem CID: 3726957
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
• SMILES: COc1cccc(S(=O)(=O)N2CCC3(CCN(Cc4ccc(N(CCC#N)CCC#N)cc4)C3)CC2)c1
• InChI: InChI=1S/C28H35N5O3S/c1-36-26-5-2-6-27(21-26)37(34,35)33-19-12-28(13-20-33)11-18-31(23-28)22-24-7-9-25(10-8-24)32(16-3-14-29)17-4-15-30/h2,5-10,21H,3-4,11-13,16-20,22-23H2,1H3
• InChIKey: CJOHIVKEERRNKA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 100.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?

The IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (CID 3726957) is 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.

What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?

The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is COc1cccc(S(=O)(=O)N2CCC3(CCN(Cc4ccc(N(CCC#N)CCC#N)cc4)C3)CC2)c1.

What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?

The InChIKey is CJOHIVKEERRNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-36-26-5-2-6-27(21-26)37(34,35)33-19-12-28(13-20-33)11-18-31(23-28)22-24-7-9-25(10-8-24)32(16-3-14-29)17-4-15-30/h2,5-10,21H,3-4,11-13,16-20,22-23H2,1H3.

What are the key properties of 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?

3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile has a molecular weight of 521.69 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is sourced from PubChem (CID 3726957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).