N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide

C24H21N3O7 — CID 11431186

IUPACN-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/NC(=O)c3ccncc3)C(=O)[C@]12C
InChIInChI=1S/C24H21N3O7/c1-10-19(30)17(12(3)28)21-18(20(10)31)24(4)15(34-21)9-14(29)16(22(24)32)11(2)26-27-23(33)13-5-7-25-8-6-13/h5-9,16,30-31H,1-4H3,(H,27,33)/b26-11+/t16?,24-/m1/s1
InChIKeyIQSJETZXLHBHQX-DPWZCEMTSA-N
MW463.45 g/mol
LogP2.11
Rot. Bonds4

About N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide

N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 11431186) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide
PubChem CID11431186
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC NameN-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/NC(=O)c3ccncc3)C(=O)[C@]12C
InChIInChI=1S/C24H21N3O7/c1-10-19(30)17(12(3)28)21-18(20(10)31)24(4)15(34-21)9-14(29)16(22(24)32)11(2)26-27-23(33)13-5-7-25-8-6-13/h5-9,16,30-31H,1-4H3,(H,27,33)/b26-11+/t16?,24-/m1/s1
InChIKeyIQSJETZXLHBHQX-DPWZCEMTSA-N
XLogP2.11
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Usnicacidsodium
CID 87964517
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[C-methyl-N-(2-sulfanylethyl)carbonimidoyl]dibenzofuran-1,3-dione
CID 123157720
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135583
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135459
(2E,9bR)-6-acetyl-2-[1-[(3-amino-1H-1,2,4-triazol-5-yl)methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207865
(9aS)-8-acetyl-N-(furan-3-ylmethyl)-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide
CID 91937093
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide (CID 11431186) is N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(/C(C)=N/NC(=O)c3ccncc3)C(=O)[C@]12C.
What is the InChIKey of N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is IQSJETZXLHBHQX-DPWZCEMTSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-10-19(30)17(12(3)28)21-18(20(10)31)24(4)15(34-21)9-14(29)16(22(24)32)11(2)26-27-23(33)13-5-7-25-8-6-13/h5-9,16,30-31H,1-4H3,(H,27,33)/b26-11+/t16?,24-/m1/s1.
What are the key properties of N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide?
N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 463.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(9bS)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-yl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 11431186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).