6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione

C26H24N4O6 — CID 163091620

IUPAC6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC(C)c3nnc4ccccn34)C(=O)C12C
InChIInChI=1S/C26H24N4O6/c1-11-21(33)19(14(4)31)23-20(22(11)34)26(5)16(36-23)10-15(32)18(24(26)35)12(2)27-13(3)25-29-28-17-8-6-7-9-30(17)25/h6-10,13,27,33-34H,1-5H3
InChIKeyPHFISFDRBPZRKJ-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.96
Rot. Bonds4

About 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 163091620) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
PubChem CID163091620
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC(C)c3nnc4ccccn34)C(=O)C12C
InChIInChI=1S/C26H24N4O6/c1-11-21(33)19(14(4)31)23-20(22(11)34)26(5)16(36-23)10-15(32)18(24(26)35)12(2)27-13(3)25-29-28-17-8-6-7-9-30(17)25/h6-10,13,27,33-34H,1-5H3
InChIKeyPHFISFDRBPZRKJ-UHFFFAOYSA-N
XLogP2.96
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
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'}

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Related Compounds

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 163087110
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 110206584
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
CID 125122540
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 171135541
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(4-hydroxythiolan-3-yl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135553
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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione (CID 163091620) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC(C)c3nnc4ccccn34)C(=O)C12C.
What is the InChIKey of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is PHFISFDRBPZRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-11-21(33)19(14(4)31)23-20(22(11)34)26(5)16(36-23)10-15(32)18(24(26)35)12(2)27-13(3)25-29-28-17-8-6-7-9-30(17)25/h6-10,13,27,33-34H,1-5H3.
What are the key properties of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione?
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 488.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163091620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).