(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione

C29H31N3O6 — CID 162643173

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(N4CCN(C)CC4)cc3)C(=O)[C@@]12C
InChIInChI=1S/C29H31N3O6/c1-15-25(35)23(17(3)33)27-24(26(15)36)29(4)21(38-27)14-20(34)22(28(29)37)16(2)30-18-6-8-19(9-7-18)32-12-10-31(5)11-13-32/h6-9,14,30,35-36H,10-13H2,1-5H3/b22-16+/t29-/m0/s1
InChIKeyHDBXXTDPZUANHF-JROZDVGBSA-N
MW517.58 g/mol
LogP3.43
Rot. Bonds4

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 162643173) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione
PubChem CID162643173
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(N4CCN(C)CC4)cc3)C(=O)[C@@]12C
InChIInChI=1S/C29H31N3O6/c1-15-25(35)23(17(3)33)27-24(26(15)36)29(4)21(38-27)14-20(34)22(28(29)37)16(2)30-18-6-8-19(9-7-18)32-12-10-31(5)11-13-32/h6-9,14,30,35-36H,10-13H2,1-5H3/b22-16+/t29-/m0/s1
InChIKeyHDBXXTDPZUANHF-JROZDVGBSA-N
XLogP3.43
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione (CID 162643173) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(N4CCN(C)CC4)cc3)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is HDBXXTDPZUANHF-JROZDVGBSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-15-25(35)23(17(3)33)27-24(26(15)36)29(4)21(38-27)14-20(34)22(28(29)37)16(2)30-18-6-8-19(9-7-18)32-12-10-31(5)11-13-32/h6-9,14,30,35-36H,10-13H2,1-5H3/b22-16+/t29-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 517.58 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-(4-methylpiperazin-1-yl)anilino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 162643173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).