ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate

C27H36N2O7S — CID 3596739

IUPACethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C27H36N2O7S/c1-4-34-26(31)24-20(2)36-21(3)25(24)37(32,33)29-17-14-27(19-29)12-15-28(16-13-27)23(30)11-8-18-35-22-9-6-5-7-10-22/h5-7,9-10H,4,8,11-19H2,1-3H3
InChIKeyUGVQOFGLKSHVAF-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.94
Rot. Bonds9

About ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate

ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate (PubChem CID 3596739) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
PubChem CID3596739
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Nameethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C27H36N2O7S/c1-4-34-26(31)24-20(2)36-21(3)25(24)37(32,33)29-17-14-27(19-29)12-15-28(16-13-27)23(30)11-8-18-35-22-9-6-5-7-10-22/h5-7,9-10H,4,8,11-19H2,1-3H3
InChIKeyUGVQOFGLKSHVAF-UHFFFAOYSA-N
XLogP3.94
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
CID 3812321
ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
CID 3755325
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
CID 119227712
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-chloroethyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569116
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate (CID 3596739) is ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate is CCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The InChIKey is UGVQOFGLKSHVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-4-34-26(31)24-20(2)36-21(3)25(24)37(32,33)29-17-14-27(19-29)12-15-28(16-13-27)23(30)11-8-18-35-22-9-6-5-7-10-22/h5-7,9-10H,4,8,11-19H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate is sourced from PubChem (CID 3596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).