(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C21H24N2O6 — CID 11555347

IUPAC(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCN)C(=O)[C@@]12C
InChIInChI=1S/C21H24N2O6/c1-9-17(26)15(11(3)24)19-16(18(9)27)21(4)13(29-19)8-12(25)14(20(21)28)10(2)23-7-5-6-22/h8,23,26-27H,5-7,22H2,1-4H3/b14-10+/t21-/m0/s1
InChIKeyDAMQMVABNPCUDE-OQHXPNFOSA-N
MW400.43 g/mol
LogP1.51
Rot. Bonds5

About (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 11555347) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID11555347
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCN)C(=O)[C@@]12C
InChIInChI=1S/C21H24N2O6/c1-9-17(26)15(11(3)24)19-16(18(9)27)21(4)13(29-19)8-12(25)14(20(21)28)10(2)23-7-5-6-22/h8,23,26-27H,5-7,22H2,1-4H3/b14-10+/t21-/m0/s1
InChIKeyDAMQMVABNPCUDE-OQHXPNFOSA-N
XLogP1.51
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 11555347) is (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)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)NCCCN)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is DAMQMVABNPCUDE-OQHXPNFOSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-9-17(26)15(11(3)24)19-16(18(9)27)21(4)13(29-19)8-12(25)14(20(21)28)10(2)23-7-5-6-22/h8,23,26-27H,5-7,22H2,1-4H3/b14-10+/t21-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 400.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 11555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).