8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

C18H21N3O2 — CID 162442242

IUPAC8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCc1ccc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C18H21N3O2/c1-13-4-5-15(10-20-13)21-6-7-23-18(12-21)8-14(9-19)16(22)17(2,3)11-18/h4-5,8,10H,6-7,11-12H2,1-3H3
InChIKeyPXGSTZOPPRGBNH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.41
Rot. Bonds1

About 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile

8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (PubChem CID 162442242) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
PubChem CID162442242
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
SMILESCc1ccc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1
InChIInChI=1S/C18H21N3O2/c1-13-4-5-15(10-20-13)21-6-7-23-18(12-21)8-14(9-19)16(22)17(2,3)11-18/h4-5,8,10H,6-7,11-12H2,1-3H3
InChIKeyPXGSTZOPPRGBNH-UHFFFAOYSA-N
XLogP2.41
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The IUPAC name of 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile (CID 162442242) is 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The canonical SMILES for 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is Cc1ccc(N2CCOC3(C=C(C#N)C(=O)C(C)(C)C3)C2)cn1.
What is the InChIKey of 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
The InChIKey is PXGSTZOPPRGBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-4-5-15(10-20-13)21-6-7-23-18(12-21)8-14(9-19)16(22)17(2,3)11-18/h4-5,8,10H,6-7,11-12H2,1-3H3.
What are the key properties of 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile?
8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-(6-methyl-3-pyridinyl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile is sourced from PubChem (CID 162442242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).