1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile

C21H23N3O3 — CID 42748396

IUPAC1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(C)c(-n2ccc(C#N)c2C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H23N3O3/c1-15-3-4-16(2)18(13-15)24-8-5-17(14-22)19(24)20(25)23-9-6-21(7-10-23)26-11-12-27-21/h3-5,8,13H,6-7,9-12H2,1-2H3
InChIKeySNMHIOFKCSMWDB-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.94
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile

1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile (PubChem CID 42748396) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
PubChem CID42748396
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
SMILESCc1ccc(C)c(-n2ccc(C#N)c2C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H23N3O3/c1-15-3-4-16(2)18(13-15)24-8-5-17(14-22)19(24)20(25)23-9-6-21(7-10-23)26-11-12-27-21/h3-5,8,13H,6-7,9-12H2,1-2H3
InChIKeySNMHIOFKCSMWDB-UHFFFAOYSA-N
XLogP2.94
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile (CID 42748396) is 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile is Cc1ccc(C)c(-n2ccc(C#N)c2C(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile?
The InChIKey is SNMHIOFKCSMWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-3-4-16(2)18(13-15)24-8-5-17(14-22)19(24)20(25)23-9-6-21(7-10-23)26-11-12-27-21/h3-5,8,13H,6-7,9-12H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile?
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42748396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).