6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile

C26H29N3O4S — CID 139492769

IUPAC6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(C#N)cn3)cc1C)C(=O)C2
InChIInChI=1S/C26H29N3O4S/c1-4-34(32,33)29-9-7-26(8-10-29)13-22(30)25(23(31)14-26)24-17(2)11-20(12-18(24)3)21-6-5-19(15-27)16-28-21/h5-6,11-12,16,25H,4,7-10,13-14H2,1-3H3
InChIKeyPHQJAZDZUKQYNP-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.68
Rot. Bonds4

About 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile

6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile (PubChem CID 139492769) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
PubChem CID139492769
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(C#N)cn3)cc1C)C(=O)C2
InChIInChI=1S/C26H29N3O4S/c1-4-34(32,33)29-9-7-26(8-10-29)13-22(30)25(23(31)14-26)24-17(2)11-20(12-18(24)3)21-6-5-19(15-27)16-28-21/h5-6,11-12,16,25H,4,7-10,13-14H2,1-3H3
InChIKeyPHQJAZDZUKQYNP-UHFFFAOYSA-N
XLogP3.68
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492743
6-[4-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492749
6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 167637175
6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 162502329
3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492684
6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
CID 162502373
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 164708868
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345
5-(5-cyano-2-pyridinyl)-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 113366401
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-pyridin-2-ylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 167065880

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile (CID 139492769) is 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile is CCS(=O)(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(C#N)cn3)cc1C)C(=O)C2.
What is the InChIKey of 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The InChIKey is PHQJAZDZUKQYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-34(32,33)29-9-7-26(8-10-29)13-22(30)25(23(31)14-26)24-17(2)11-20(12-18(24)3)21-6-5-19(15-27)16-28-21/h5-6,11-12,16,25H,4,7-10,13-14H2,1-3H3.
What are the key properties of 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile?
6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile has a molecular weight of 479.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).