(E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C24H25IN4O3 — CID 143143862

About (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 143143862) has the molecular formula C24H25IN4O3 and a molecular weight of 544.39 g/mol. Its IUPAC name is (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 143143862
• Molecular Formula: C24H25IN4O3
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.10
• IUPAC Name: (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2C[C@@H](/I=N/O)[C@H](c3ccccc3)C2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H25IN4O3/c1-17-13-29(16-26-17)22-10-8-18(12-23(22)32-2)9-11-24(30)28-14-20(21(15-28)25-27-31)19-6-4-3-5-7-19/h3-13,16,20-21,31H,14-15H2,1-2H3/b11-9+/t20-,21+/m0/s1
• InChIKey: XJYUPCSLJXMJLC-LUOTYQEOSA-N
• XLogP: 4.74
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 143143862) is (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2C[C@@H](/I=N/O)[C@H](c3ccccc3)C2)ccc1-n1cnc(C)c1.

What is the InChIKey of (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is XJYUPCSLJXMJLC-LUOTYQEOSA-N. The full InChI is InChI=1S/C24H25IN4O3/c1-17-13-29(16-26-17)22-10-8-18(12-23(22)32-2)9-11-24(30)28-14-20(21(15-28)25-27-31)19-6-4-3-5-7-19/h3-13,16,20-21,31H,14-15H2,1-2H3/b11-9+/t20-,21+/m0/s1.

What are the key properties of (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 544.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S,4R)-3-(hydroxyimino-λ3-iodanyl)-4-phenylpyrrolidin-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 143143862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).