(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

IUPAC(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/N2CC(CO)C(c3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=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+
InChIKeyMMUJWEWXVYQVMB-ZHACJKMWSA-N
MW417.51 g/mol
LogP3.59
Rot. Bonds7

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 CID66961324
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/N2CC(CO)C(c3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=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+
InChIKeyMMUJWEWXVYQVMB-ZHACJKMWSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).