3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

C29H37N5O2S — CID 3534490

IUPAC3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(Cc4ccc(N(CCC#N)CCC#N)cc4)C3)CC2)c1
InChIInChI=1S/C29H37N5O2S/c1-24-5-6-25(2)28(21-24)37(35,36)34-19-12-29(13-20-34)11-18-32(23-29)22-26-7-9-27(10-8-26)33(16-3-14-30)17-4-15-31/h5-10,21H,3-4,11-13,16-20,22-23H2,1-2H3
InChIKeyKEQHGDDNZKABOP-UHFFFAOYSA-N
MW519.72 g/mol
LogP4.61
Rot. Bonds9

About 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (PubChem CID 3534490) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
PubChem CID3534490
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(Cc4ccc(N(CCC#N)CCC#N)cc4)C3)CC2)c1
InChIInChI=1S/C29H37N5O2S/c1-24-5-6-25(2)28(21-24)37(35,36)34-19-12-29(13-20-34)11-18-32(23-29)22-26-7-9-27(10-8-26)33(16-3-14-30)17-4-15-31/h5-10,21H,3-4,11-13,16-20,22-23H2,1-2H3
InChIKeyKEQHGDDNZKABOP-UHFFFAOYSA-N
XLogP4.61
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (CID 3534490) is 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is Cc1ccc(C)c(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-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The InChIKey is KEQHGDDNZKABOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-24-5-6-25(2)28(21-24)37(35,36)34-19-12-29(13-20-34)11-18-32(23-29)22-26-7-9-27(10-8-26)33(16-3-14-30)17-4-15-31/h5-10,21H,3-4,11-13,16-20,22-23H2,1-2H3.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile has a molecular weight of 519.72 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is sourced from PubChem (CID 3534490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).