(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

C22H30N4O6 — CID 146520215

IUPAC(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
SMILESN#C/C(=C\c1ccc(NCCN2CCOCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H30N4O6/c23-12-16(22(30)25-18-14-32-19(13-27)21(29)20(18)28)11-15-1-3-17(4-2-15)24-5-6-26-7-9-31-10-8-26/h1-4,11,18-21,24,27-29H,5-10,13-14H2,(H,25,30)/b16-11+/t18-,19+,20+,21+/m0/s1
InChIKeyLAWMULQGYXABEU-RGGVKEBESA-N
MW446.50 g/mol
LogP-1.06
Rot. Bonds8

About (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

(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 (PubChem CID 146520215) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146520215
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name(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
SMILESN#C/C(=C\c1ccc(NCCN2CCOCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H30N4O6/c23-12-16(22(30)25-18-14-32-19(13-27)21(29)20(18)28)11-15-1-3-17(4-2-15)24-5-6-26-7-9-31-10-8-26/h1-4,11,18-21,24,27-29H,5-10,13-14H2,(H,25,30)/b16-11+/t18-,19+,20+,21+/m0/s1
InChIKeyLAWMULQGYXABEU-RGGVKEBESA-N
XLogP-1.06
TPSA147.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.06
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-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 118401180
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683993
1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123296126
2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123571313
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(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
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1ccc(NCCN2CCOCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is LAWMULQGYXABEU-RGGVKEBESA-N. The full InChI is InChI=1S/C22H30N4O6/c23-12-16(22(30)25-18-14-32-19(13-27)21(29)20(18)28)11-15-1-3-17(4-2-15)24-5-6-26-7-9-31-10-8-26/h1-4,11,18-21,24,27-29H,5-10,13-14H2,(H,25,30)/b16-11+/t18-,19+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.50 g/mol, XLogP of -1.06, 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-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 146520215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).