5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide

C31H27N3O8 — CID 171138487

About 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide

5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide (PubChem CID 171138487) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide
• PubChem CID: 171138487
• Molecular Formula: C31H27N3O8
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide
• SMILES: COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1C(=O)Nc1cccnc1
• InChI: InChI=1S/C31H27N3O8/c1-14-26(37)24(16(3)35)28-25(27(14)38)31(4)22(42-28)12-20(36)23(29(31)39)15(2)33-17-8-9-21(41-5)19(11-17)30(40)34-18-7-6-10-32-13-18/h6-13,33,37-38H,1-5H3,(H,34,40)/t31-/m0/s1
• InChIKey: GZNMRXVPNHYMAZ-HKBQPEDESA-N
• XLogP: 4.34
• TPSA: 164.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide?

The IUPAC name of 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide (CID 171138487) is 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide.

What is the SMILES notation for 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide?

The canonical SMILES for 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide is COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1C(=O)Nc1cccnc1.

What is the InChIKey of 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide?

The InChIKey is GZNMRXVPNHYMAZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27N3O8/c1-14-26(37)24(16(3)35)28-25(27(14)38)31(4)22(42-28)12-20(36)23(29(31)39)15(2)33-17-8-9-21(41-5)19(11-17)30(40)34-18-7-6-10-32-13-18/h6-13,33,37-38H,1-5H3,(H,34,40)/t31-/m0/s1.

What are the key properties of 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide?

5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide has a molecular weight of 569.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 171138487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).