(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide

C26H28N4O3 — CID 122682727

IUPAC(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
InChIInChI=1S/C26H28N4O3/c1-29-10-12-30(13-11-29)23-6-5-19-15-21(4-3-20(19)16-23)25-8-7-24(33-25)17-22(18-27)26(31)28-9-14-32-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,31)/b22-17+
InChIKeyNJQNOJKUEKXBGX-OQKWZONESA-N
MW444.54 g/mol
LogP3.52
Rot. Bonds7

About (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide

(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide (PubChem CID 122682727) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
PubChem CID122682727
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
InChIInChI=1S/C26H28N4O3/c1-29-10-12-30(13-11-29)23-6-5-19-15-21(4-3-20(19)16-23)25-8-7-24(33-25)17-22(18-27)26(31)28-9-14-32-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,31)/b22-17+
InChIKeyNJQNOJKUEKXBGX-OQKWZONESA-N
XLogP3.52
TPSA81.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 39974147
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
CID 123984652
(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682733
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 118401170
(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 122682822
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide;(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide
CID 167710615
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-1-cyano-N-(2-methoxyethyl)-N-methyl-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]ethenesulfonamide
CID 156709090
(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 153371455
(E)-2-cyano-3-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
CID 166874338
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682902
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide;(E)-1-cyano-N-(2-methoxyethyl)-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]prop-1-ene-1-sulfonamide;molecular hydrogen
CID 167575877

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide (CID 122682727) is (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide is COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The InChIKey is NJQNOJKUEKXBGX-OQKWZONESA-N. The full InChI is InChI=1S/C26H28N4O3/c1-29-10-12-30(13-11-29)23-6-5-19-15-21(4-3-20(19)16-23)25-8-7-24(33-25)17-22(18-27)26(31)28-9-14-32-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,31)/b22-17+.
What are the key properties of (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide has a molecular weight of 444.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 122682727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).