(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide

C22H25N3O4 — CID 144928295

IUPAC(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
SMILESCN(C)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1
InChIInChI=1S/C22H25N3O4/c1-25(2)18-6-5-15-7-14(3-4-16(15)9-18)8-17(12-23)22(28)24-13-20-10-19(26)11-21(27)29-20/h3-9,19-21,26-27H,10-11,13H2,1-2H3,(H,24,28)/b17-8+
InChIKeyFUULPSKYXXBKQQ-CAOOACKPSA-N
MW395.46 g/mol
LogP1.79
Rot. Bonds5

About (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide

(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide (PubChem CID 144928295) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
PubChem CID144928295
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
SMILESCN(C)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1
InChIInChI=1S/C22H25N3O4/c1-25(2)18-6-5-15-7-14(3-4-16(15)9-18)8-17(12-23)22(28)24-13-20-10-19(26)11-21(27)29-20/h3-9,19-21,26-27H,10-11,13H2,1-2H3,(H,24,28)/b17-8+
InChIKeyFUULPSKYXXBKQQ-CAOOACKPSA-N
XLogP1.79
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682634
(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 144927939
butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
CID 156709191
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
CID 122682661
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682913
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
CID 122682666
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 159789552
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide (CID 144928295) is (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide is CN(C)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide?
The InChIKey is FUULPSKYXXBKQQ-CAOOACKPSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-25(2)18-6-5-15-7-14(3-4-16(15)9-18)8-17(12-23)22(28)24-13-20-10-19(26)11-21(27)29-20/h3-9,19-21,26-27H,10-11,13H2,1-2H3,(H,24,28)/b17-8+.
What are the key properties of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide?
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 144928295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).