(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide

C24H34N4O6 — CID 122682702

IUPAC(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
SMILESCC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C(\C)c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H34N4O6/c1-3-19-21(29)22(30)20(24(32)34-19)27-23(31)18(14-25)15(2)16-4-6-17(7-5-16)26-8-9-28-10-12-33-13-11-28/h4-7,19-22,24,26,29-30,32H,3,8-13H2,1-2H3,(H,27,31)/b18-15+/t19-,20-,21-,22-,24?/m1/s1
InChIKeyINVMDXVNZWLWBJ-FDNRJIDGSA-N
MW474.56 g/mol
LogP0.06
Rot. Bonds8

About (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide

(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide (PubChem CID 122682702) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
PubChem CID122682702
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Name(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
SMILESCC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C(\C)c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H34N4O6/c1-3-19-21(29)22(30)20(24(32)34-19)27-23(31)18(14-25)15(2)16-4-6-17(7-5-16)26-8-9-28-10-12-33-13-11-28/h4-7,19-22,24,26,29-30,32H,3,8-13H2,1-2H3,(H,27,31)/b18-15+/t19-,20-,21-,22-,24?/m1/s1
InChIKeyINVMDXVNZWLWBJ-FDNRJIDGSA-N
XLogP0.06
TPSA147.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
CID 122682676
2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 123511820
1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123296126
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;methane
CID 163720834
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 122683018
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 118401092
(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 122683857
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(2-methoxyethyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide;(E)-2-cyano-N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)but-2-enamide
CID 159896924
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 122683916
(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 163803553
(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 146520215

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide (CID 122682702) is (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide is CC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C(\C)c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
The InChIKey is INVMDXVNZWLWBJ-FDNRJIDGSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-3-19-21(29)22(30)20(24(32)34-19)27-23(31)18(14-25)15(2)16-4-6-17(7-5-16)26-8-9-28-10-12-33-13-11-28/h4-7,19-22,24,26,29-30,32H,3,8-13H2,1-2H3,(H,27,31)/b18-15+/t19-,20-,21-,22-,24?/m1/s1.
What are the key properties of (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide?
(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide is sourced from PubChem (CID 122682702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).