(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C25H27N3O3 — CID 66961324

About (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 66961324) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 66961324
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/N2CC(CO)C(c3ccccc3)C2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H27N3O3/c1-18-13-28(17-26-18)23-9-8-20(12-25(23)31-2)24(30)10-11-27-14-21(16-29)22(15-27)19-6-4-3-5-7-19/h3-13,17,21-22,29H,14-16H2,1-2H3/b11-10+
• InChIKey: MMUJWEWXVYQVMB-ZHACJKMWSA-N
• XLogP: 3.59
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 66961324) is (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/N2CC(CO)C(c3ccccc3)C2)ccc1-n1cnc(C)c1.

What is the InChIKey of (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is MMUJWEWXVYQVMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-13-28(17-26-18)23-9-8-20(12-25(23)31-2)24(30)10-11-27-14-21(16-29)22(15-27)19-6-4-3-5-7-19/h3-13,17,21-22,29H,14-16H2,1-2H3/b11-10+.

What are the key properties of (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 417.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 66961324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).