(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide

C21H20N3O3+ — CID 8934095

IUPAC(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1cc2cc[n+]([C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2cc1OC
InChIInChI=1S/C21H19N3O3/c1-14(21(25)23-18-6-4-15(12-22)5-7-18)24-9-8-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-11,13-14H,1-3H3/p+1/t14-/m1/s1
InChIKeyZOTCMIUUMJOSDH-CQSZACIVSA-O
MW362.41 g/mol
LogP3.22
Rot. Bonds5

About (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8934095) has the molecular formula C21H20N3O3+ and a molecular weight of 362.41 g/mol. Its IUPAC name is (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide
PubChem CID8934095
Molecular FormulaC21H20N3O3+
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1cc2cc[n+]([C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2cc1OC
InChIInChI=1S/C21H19N3O3/c1-14(21(25)23-18-6-4-15(12-22)5-7-18)24-9-8-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-11,13-14H,1-3H3/p+1/t14-/m1/s1
InChIKeyZOTCMIUUMJOSDH-CQSZACIVSA-O
XLogP3.22
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8829096
(2S)-N-(4-cyanophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 26689476
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
(2R)-N-(4-chlorophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757420
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(4-ethoxyphenyl)propanamide
CID 8978421
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653838
N-(3-chloro-4-methoxyphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 55422385
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
N-[4-[(2R)-2-(4-cyano-2-methoxyphenoxy)propanoyl]phenyl]-2-methylpropanamide
CID 9459206
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide (CID 8934095) is (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide is COc1cc2cc[n+]([C@H](C)C(=O)Nc3ccc(C#N)cc3)cc2cc1OC.
What is the InChIKey of (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is ZOTCMIUUMJOSDH-CQSZACIVSA-O. The full InChI is InChI=1S/C21H19N3O3/c1-14(21(25)23-18-6-4-15(12-22)5-7-18)24-9-8-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-11,13-14H,1-3H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide?
(2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 362.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-cyanophenyl)-2-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8934095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).