(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide

C24H23N4O3+ — CID 9291824

IUPAC(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2cc3ccccc3[nH+]c2N2CCOCC2)c1
InChIInChI=1S/C24H22N4O3/c1-30-21-7-4-6-20(15-21)26-24(29)19(16-25)14-18-13-17-5-2-3-8-22(17)27-23(18)28-9-11-31-12-10-28/h2-8,13-15H,9-12H2,1H3,(H,26,29)/p+1/b19-14+
InChIKeyYWUXGXIYKSEBTF-XMHGGMMESA-O
MW415.47 g/mol
LogP3.04
Rot. Bonds5

About (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide

(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide (PubChem CID 9291824) has the molecular formula C24H23N4O3+ and a molecular weight of 415.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide
PubChem CID9291824
Molecular FormulaC24H23N4O3+
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2cc3ccccc3[nH+]c2N2CCOCC2)c1
InChIInChI=1S/C24H22N4O3/c1-30-21-7-4-6-20(15-21)26-24(29)19(16-25)14-18-13-17-5-2-3-8-22(17)27-23(18)28-9-11-31-12-10-28/h2-8,13-15H,9-12H2,1H3,(H,26,29)/p+1/b19-14+
InChIKeyYWUXGXIYKSEBTF-XMHGGMMESA-O
XLogP3.04
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide with MolForge

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Related Compounds

2-[(2-morpholin-4-ylquinolin-1-ium-3-yl)methylidene]propanedinitrile
CID 7367365
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3722124
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 27114089
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108856802

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide (CID 9291824) is (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2cc3ccccc3[nH+]c2N2CCOCC2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide?
The InChIKey is YWUXGXIYKSEBTF-XMHGGMMESA-O. The full InChI is InChI=1S/C24H22N4O3/c1-30-21-7-4-6-20(15-21)26-24(29)19(16-25)14-18-13-17-5-2-3-8-22(17)27-23(18)28-9-11-31-12-10-28/h2-8,13-15H,9-12H2,1H3,(H,26,29)/p+1/b19-14+.
What are the key properties of (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide?
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide has a molecular weight of 415.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxyphenyl)-3-(2-morpholin-4-ylquinolin-1-ium-3-yl)prop-2-enamide is sourced from PubChem (CID 9291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).