7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide

C23H32N2O8 — CID 153454210

IUPAC7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
SMILESCC(C=CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/t14?,17-,20-,21+,22-,23+/m1/s1
InChIKeyYECWTLGLNDDPGE-HTXIJZJASA-N
MW464.52 g/mol
LogP-0.08
Rot. Bonds9

About 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide

7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide (PubChem CID 153454210) has the molecular formula C23H32N2O8 and a molecular weight of 464.52 g/mol. Its IUPAC name is 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide.

Molecular Properties

Compound Name7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
PubChem CID153454210
Molecular FormulaC23H32N2O8
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Name7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
SMILESCC(C=CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/t14?,17-,20-,21+,22-,23+/m1/s1
InChIKeyYECWTLGLNDDPGE-HTXIJZJASA-N
XLogP-0.08
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide 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

(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
CID 57331970
(3E,5E)-8-[4-(dimethylamino)phenyl]-N-hydroxy-5,7-dimethyl-8-oxoocta-3,5-dienamide
CID 102252345
(2E,4E,6R)-7-[4-(diethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
CID 87254425
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318
7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethylhepta-2,4-dienamide
CID 85049354
(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
CID 10402906
1-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 163046599
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 70919990
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide?
The IUPAC name of 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide (CID 153454210) is 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide.
What is the SMILES notation for 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide?
The canonical SMILES for 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide is CC(C=CC(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(C)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide?
The InChIKey is YECWTLGLNDDPGE-HTXIJZJASA-N. The full InChI is InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/t14?,17-,20-,21+,22-,23+/m1/s1.
What are the key properties of 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide?
7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide has a molecular weight of 464.52 g/mol, XLogP of -0.08, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide is sourced from PubChem (CID 153454210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).