(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

C19H16N3O+ — CID 8829096

IUPAC(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C19H15N3O/c1-14(19(23)21-18-8-6-15(12-20)7-9-18)22-11-10-16-4-2-3-5-17(16)13-22/h2-11,13-14H,1H3/p+1/t14-/m1/s1
InChIKeyNZYKQOWDXGBTMI-CQSZACIVSA-O
MW302.36 g/mol
LogP3.20
Rot. Bonds3

About (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (PubChem CID 8829096) has the molecular formula C19H16N3O+ and a molecular weight of 302.36 g/mol. Its IUPAC name is (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
PubChem CID8829096
Molecular FormulaC19H16N3O+
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1ccc(C#N)cc1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C19H15N3O/c1-14(19(23)21-18-8-6-15(12-20)7-9-18)22-11-10-16-4-2-3-5-17(16)13-22/h2-11,13-14H,1H3/p+1/t14-/m1/s1
InChIKeyNZYKQOWDXGBTMI-CQSZACIVSA-O
XLogP3.20
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide
CID 8934095
(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828594
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2S)-2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 9412867
2-(4-cyanophenoxy)-N-naphthalen-2-ylpropanamide
CID 78762344
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8858635
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The IUPAC name of (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (CID 8829096) is (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.
What is the SMILES notation for (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The canonical SMILES for (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is C[C@H](C(=O)Nc1ccc(C#N)cc1)[n+]1ccc2ccccc2c1.
What is the InChIKey of (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The InChIKey is NZYKQOWDXGBTMI-CQSZACIVSA-O. The full InChI is InChI=1S/C19H15N3O/c1-14(19(23)21-18-8-6-15(12-20)7-9-18)22-11-10-16-4-2-3-5-17(16)13-22/h2-11,13-14H,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide has a molecular weight of 302.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is sourced from PubChem (CID 8829096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).