6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

C29H33N3O3 — CID 139492743

IUPAC6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C29H33N3O3/c1-18-12-21(22-7-6-20(16-30)17-31-22)13-19(2)25(18)26-23(33)14-29(15-24(26)34)8-10-32(11-9-29)27(35)28(3,4)5/h6-7,12-13,17,26H,8-11,14-15H2,1-5H3
InChIKeyUVCLQBOUQNDYFQ-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.91
Rot. Bonds2

About 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (PubChem CID 139492743) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
PubChem CID139492743
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C29H33N3O3/c1-18-12-21(22-7-6-20(16-30)17-31-22)13-19(2)25(18)26-23(33)14-29(15-24(26)34)8-10-32(11-9-29)27(35)28(3,4)5/h6-7,12-13,17,26H,8-11,14-15H2,1-5H3
InChIKeyUVCLQBOUQNDYFQ-UHFFFAOYSA-N
XLogP4.91
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3-ethylsulfonyl-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl)-3,5-dimethylphenyl]pyridine-3-carbonitrile
CID 139492769
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
tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
CID 155592172
3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
CID 155592131
2-(2,2-dimethylpropanoyl)-7-[4-(5-fluoropyrimidin-2-yl)-2-methoxy-6-methylphenyl]-2-azaspiro[3.5]nonane-6,8-dione
CID 162502224
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139478002
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-pyridin-2-yloxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477270
tert-butyl 2-[5-(5-cyano-2-pyridinyl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 77286814

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (CID 139492743) is 6-[4-[3-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is Cc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(C)(C)C)CC2)CC1=O.
What is the InChIKey of 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
The InChIKey is UVCLQBOUQNDYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18-12-21(22-7-6-20(16-30)17-31-22)13-19(2)25(18)26-23(33)14-29(15-24(26)34)8-10-32(11-9-29)27(35)28(3,4)5/h6-7,12-13,17,26H,8-11,14-15H2,1-5H3.
What are the key properties of 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?
6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile has a molecular weight of 471.60 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2,2-dimethylpropanoyl)-8,10-dioxo-3-azaspiro[5.5]undecan-9-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139492743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).