(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione

C30H24N4O6 — CID 163077345

About (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 163077345) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 163077345
• Molecular Formula: C30H24N4O6
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.17
• IUPAC Name: (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4nc(-c5cccnc5)[nH]c4c3)C(=O)[C@@]12C
• InChI: InChI=1S/C30H24N4O6/c1-13-25(37)23(15(3)35)27-24(26(13)38)30(4)21(40-27)11-20(36)22(28(30)39)14(2)32-17-7-8-18-19(10-17)34-29(33-18)16-6-5-9-31-12-16/h5-12,32,37-38H,1-4H3,(H,33,34)/t30-/m0/s1
• InChIKey: CKQHTFJSVOFAIQ-PMERELPUSA-N
• XLogP: 4.62
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione (CID 163077345) is (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4nc(-c5cccnc5)[nH]c4c3)C(=O)[C@@]12C.

What is the InChIKey of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is CKQHTFJSVOFAIQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H24N4O6/c1-13-25(37)23(15(3)35)27-24(26(13)38)30(4)21(40-27)11-20(36)22(28(30)39)14(2)32-17-7-8-18-19(10-17)34-29(33-18)16-6-5-9-31-12-16/h5-12,32,37-38H,1-4H3,(H,33,34)/t30-/m0/s1.

What are the key properties of (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione?

(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 536.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163077345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).