(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

C25H31N3O6 — CID 118401092

IUPAC(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
SMILESCCN(CC)c1ccc2cc(/C(C)=C(\C#N)C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C25H31N3O6/c1-4-28(5-2)18-9-8-16-10-15(6-7-17(16)11-18)14(3)19(12-26)24(32)27-21-23(31)22(30)20(13-29)34-25(21)33/h6-11,20-23,25,29-31,33H,4-5,13H2,1-3H3,(H,27,32)/b19-14+/t20-,21-,22-,23-,25?/m1/s1
InChIKeyRROQVKYARMQQMQ-WKJBRRDASA-N
MW469.54 g/mol
LogP0.90
Rot. Bonds7

About (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

(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 (PubChem CID 118401092) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118401092
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(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
SMILESCCN(CC)c1ccc2cc(/C(C)=C(\C#N)C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C25H31N3O6/c1-4-28(5-2)18-9-8-16-10-15(6-7-17(16)11-18)14(3)19(12-26)24(32)27-21-23(31)22(30)20(13-29)34-25(21)33/h6-11,20-23,25,29-31,33H,4-5,13H2,1-3H3,(H,27,32)/b19-14+/t20-,21-,22-,23-,25?/m1/s1
InChIKeyRROQVKYARMQQMQ-WKJBRRDASA-N
XLogP0.90
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-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-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 122683876
(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)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 122684017
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482
(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
(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 130375220
1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 123235429
(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
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
CID 123701155
(E)-2-cyano-N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 174112128
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1ccc2cc(/C(C)=C(\C#N)C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of (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?
The InChIKey is RROQVKYARMQQMQ-WKJBRRDASA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-28(5-2)18-9-8-16-10-15(6-7-17(16)11-18)14(3)19(12-26)24(32)27-21-23(31)22(30)20(13-29)34-25(21)33/h6-11,20-23,25,29-31,33H,4-5,13H2,1-3H3,(H,27,32)/b19-14+/t20-,21-,22-,23-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.54 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118401092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).