(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile

C22H22N2O — CID 40549613

IUPAC(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
SMILESCCCCCc1ccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1
InChIInChI=1S/C22H22N2O/c1-2-3-4-7-17-10-12-19(13-11-17)22(25)24-15-14-18-8-5-6-9-20(18)21(24)16-23/h5-6,8-15,21H,2-4,7H2,1H3/t21-/m0/s1
InChIKeyOUKIPYQZBNPCSJ-NRFANRHFSA-N
MW330.43 g/mol
LogP5.11
Rot. Bonds5

About (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile

(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile (PubChem CID 40549613) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
PubChem CID40549613
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
SMILESCCCCCc1ccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1
InChIInChI=1S/C22H22N2O/c1-2-3-4-7-17-10-12-19(13-11-17)22(25)24-15-14-18-8-5-6-9-20(18)21(24)16-23/h5-6,8-15,21H,2-4,7H2,1H3/t21-/m0/s1
InChIKeyOUKIPYQZBNPCSJ-NRFANRHFSA-N
XLogP5.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenyl-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]methanone
CID 86012080
[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-(4-hexylphenyl)methanone
CID 7350573
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
4-pentylbenzoyl bromide
CID 87349955
propan-2-yl (1R,6S)-6-[(1S)-1-cyano-1H-isoquinoline-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 6988041
1-(4-butylphenyl)-1H-indene
CID 159304523
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
carbonic acid;pentylbenzene
CID 157127683
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
4-(4-dodecylphenyl)benzoic acid
CID 3092136
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
(2'S,3S,3'R,10'bS)-2'-(4-pentylbenzoyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 124823225

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile?
The IUPAC name of (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile (CID 40549613) is (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile is CCCCCc1ccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)cc1.
What is the InChIKey of (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile?
The InChIKey is OUKIPYQZBNPCSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N2O/c1-2-3-4-7-17-10-12-19(13-11-17)22(25)24-15-14-18-8-5-6-9-20(18)21(24)16-23/h5-6,8-15,21H,2-4,7H2,1H3/t21-/m0/s1.
What are the key properties of (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile?
(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile has a molecular weight of 330.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 40549613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).