(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

C21H21N5O6 — CID 110207865

IUPAC(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
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(N)n[nH]3)C(=O)[C@@]12C
InChIInChI=1S/C21H21N5O6/c1-7-16(29)14(9(3)27)18-15(17(7)30)21(4)11(32-18)5-10(28)13(19(21)31)8(2)23-6-12-24-20(22)26-25-12/h5,23,29-30H,6H2,1-4H3,(H3,22,24,25,26)/b13-8+/t21-/m0/s1
InChIKeyVGUAKSIQOXPFLO-LNYGYFNRSA-N
MW439.43 g/mol
LogP1.06
Rot. Bonds4

About (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

(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 (PubChem CID 110207865) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110207865
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name(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
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(N)n[nH]3)C(=O)[C@@]12C
InChIInChI=1S/C21H21N5O6/c1-7-16(29)14(9(3)27)18-15(17(7)30)21(4)11(32-18)5-10(28)13(19(21)31)8(2)23-6-12-24-20(22)26-25-12/h5,23,29-30H,6H2,1-4H3,(H3,22,24,25,26)/b13-8+/t21-/m0/s1
InChIKeyVGUAKSIQOXPFLO-LNYGYFNRSA-N
XLogP1.06
TPSA180.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 163091221
6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(2-sulfanylethylamino)ethylidene]dibenzofuran-1,3-dione
CID 71582962
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207966
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
CID 72706952
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(N)n[nH]3)C(=O)[C@@]12C.
What is the InChIKey of (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?
The InChIKey is VGUAKSIQOXPFLO-LNYGYFNRSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-7-16(29)14(9(3)27)18-15(17(7)30)21(4)11(32-18)5-10(28)13(19(21)31)8(2)23-6-12-24-20(22)26-25-12/h5,23,29-30H,6H2,1-4H3,(H3,22,24,25,26)/b13-8+/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.43 g/mol, XLogP of 1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110207865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).