3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

C27H34N6O2 — CID 3870854

IUPAC3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
SMILESCc1noc(C)c1C(=O)N1CCC2(CCN(Cc3ccc(N(CCC#N)CCC#N)cc3)C2)CC1
InChIInChI=1S/C27H34N6O2/c1-21-25(22(2)35-30-21)26(34)33-17-10-27(11-18-33)9-16-31(20-27)19-23-5-7-24(8-6-23)32(14-3-12-28)15-4-13-29/h5-8H,3-4,9-11,14-20H2,1-2H3
InChIKeyAWJGCZXLNFEBKZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.05
Rot. Bonds8

About 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (PubChem CID 3870854) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
PubChem CID3870854
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
SMILESCc1noc(C)c1C(=O)N1CCC2(CCN(Cc3ccc(N(CCC#N)CCC#N)cc3)C2)CC1
InChIInChI=1S/C27H34N6O2/c1-21-25(22(2)35-30-21)26(34)33-17-10-27(11-18-33)9-16-31(20-27)19-23-5-7-24(8-6-23)32(14-3-12-28)15-4-13-29/h5-8H,3-4,9-11,14-20H2,1-2H3
InChIKeyAWJGCZXLNFEBKZ-UHFFFAOYSA-N
XLogP4.05
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
[5-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]furan-2-yl]methyl acetate
CID 3870853
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3233335
3-[N-(2-cyanoethyl)-4-[[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
CID 3534490
(13-benzyl-3-oxa-9,13-diazadispiro[4.0.56.35]tetradecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 131681647
3-[N-(2-cyanoethyl)-4-[[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile
CID 3726957
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3793873
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71706126
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233137
4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38725800
[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
CID 3868866

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile (CID 3870854) is 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3ccc(N(CCC#N)CCC#N)cc3)C2)CC1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
The InChIKey is AWJGCZXLNFEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-21-25(22(2)35-30-21)26(34)33-17-10-27(11-18-33)9-16-31(20-27)19-23-5-7-24(8-6-23)32(14-3-12-28)15-4-13-29/h5-8H,3-4,9-11,14-20H2,1-2H3.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile has a molecular weight of 474.61 g/mol, XLogP of 4.05, 8 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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]anilino]propanenitrile is sourced from PubChem (CID 3870854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).