3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

C28H32N4O8 — CID 171135449

About 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide (PubChem CID 171135449) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
• PubChem CID: 171135449
• Molecular Formula: C28H32N4O8
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.22
• IUPAC Name: 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@@]12C
• InChI: InChI=1S/C28H32N4O8/c1-12(2)27-31-19(40-32-27)8-10-30-18(35)7-9-29-14(4)20-16(34)11-17-28(6,26(20)38)22-24(37)13(3)23(36)21(15(5)33)25(22)39-17/h11-12,29,36-37H,7-10H2,1-6H3,(H,30,35)/t28-/m0/s1
• InChIKey: KUDUOTDARSYWIE-NDEPHWFRSA-N
• XLogP: 2.41
• TPSA: 180.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?

The IUPAC name of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide (CID 171135449) is 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide.

What is the SMILES notation for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?

The canonical SMILES for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCCc3nc(C(C)C)no3)C(=O)[C@@]12C.

What is the InChIKey of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?

The InChIKey is KUDUOTDARSYWIE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32N4O8/c1-12(2)27-31-19(40-32-27)8-10-30-18(35)7-9-29-14(4)20-16(34)11-17-28(6,26(20)38)22-24(37)13(3)23(36)21(15(5)33)25(22)39-17/h11-12,29,36-37H,7-10H2,1-6H3,(H,30,35)/t28-/m0/s1.

What are the key properties of 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide?

3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide has a molecular weight of 552.58 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 171135449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).