6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

C26H27N3O4 — CID 162502329

IUPAC6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCCOCC(=O)N1CC2(CC(=O)C(c3c(C)cc(-c4ccc(C#N)cn4)cc3C)C(=O)C2)C1
InChIInChI=1S/C26H27N3O4/c1-4-33-13-23(32)29-14-26(15-29)9-21(30)25(22(31)10-26)24-16(2)7-19(8-17(24)3)20-6-5-18(11-27)12-28-20/h5-8,12,25H,4,9-10,13-15H2,1-3H3
InChIKeyGWSRMMYFLDOICA-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.12
Rot. Bonds5

About 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (PubChem CID 162502329) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
PubChem CID162502329
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCCOCC(=O)N1CC2(CC(=O)C(c3c(C)cc(-c4ccc(C#N)cn4)cc3C)C(=O)C2)C1
InChIInChI=1S/C26H27N3O4/c1-4-33-13-23(32)29-14-26(15-29)9-21(30)25(22(31)10-26)24-16(2)7-19(8-17(24)3)20-6-5-18(11-27)12-28-20/h5-8,12,25H,4,9-10,13-15H2,1-3H3
InChIKeyGWSRMMYFLDOICA-UHFFFAOYSA-N
XLogP3.12
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.12
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-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492769
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
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-[8,10-dioxo-3-(pyridine-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492749
3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492684
6-[1-(2-ethoxyacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248677
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
7-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-2-(3,3,3-trifluoropropanoyl)-2-azaspiro[3.5]nonane-6,8-dione
CID 162502285
ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133363432
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502224
2-benzoyl-7-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502310

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (CID 162502329) is 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is CCOCC(=O)N1CC2(CC(=O)C(c3c(C)cc(-c4ccc(C#N)cn4)cc3C)C(=O)C2)C1.
What is the InChIKey of 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The InChIKey is GWSRMMYFLDOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-33-13-23(32)29-14-26(15-29)9-21(30)25(22(31)10-26)24-16(2)7-19(8-17(24)3)20-6-5-18(11-27)12-28-20/h5-8,12,25H,4,9-10,13-15H2,1-3H3.
What are the key properties of 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-ethoxyacetyl)-6,8-dioxo-2-azaspiro[3.5]nonan-7-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162502329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).