1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide

C22H17N3O — CID 3731915

IUPAC1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc(C#N)c3c4ccccc4ccn23)c1
InChIInChI=1S/C22H17N3O/c1-14-7-8-15(2)19(11-14)24-22(26)20-12-17(13-23)21-18-6-4-3-5-16(18)9-10-25(20)21/h3-12H,1-2H3,(H,24,26)
InChIKeyUMKFNFQRWUKOQL-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.83
Rot. Bonds2

About 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide

1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 3731915) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID3731915
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc(C#N)c3c4ccccc4ccn23)c1
InChIInChI=1S/C22H17N3O/c1-14-7-8-15(2)19(11-14)24-22(26)20-12-17(13-23)21-18-6-4-3-5-16(18)9-10-25(20)21/h3-12H,1-2H3,(H,24,26)
InChIKeyUMKFNFQRWUKOQL-UHFFFAOYSA-N
XLogP4.83
TPSA57.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)naphthalene-1-carboxamide
CID 1278696
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
1-N-(3-cyanophenyl)-3-N-(2,5-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057187
N-(2-cyanophenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848947
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460603
N-(2,5-dimethylphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4954927
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1207153
4-(2-cyanoanilino)-N-(2,5-dimethylphenyl)pyridine-2-carboxamide
CID 109219824
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 3207807
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 3731915) is 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide is Cc1ccc(C)c(NC(=O)c2cc(C#N)c3c4ccccc4ccn23)c1.
What is the InChIKey of 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is UMKFNFQRWUKOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-14-7-8-15(2)19(11-14)24-22(26)20-12-17(13-23)21-18-6-4-3-5-16(18)9-10-25(20)21/h3-12H,1-2H3,(H,24,26).
What are the key properties of 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide?
1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,5-dimethylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 3731915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).