3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C44H53N5O4 — CID 70249759

IUPAC3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(N4CCCC4)cc3)nc2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C44H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-28-45-40(50)27-16-32-14-17-34(18-15-32)41-42(35-21-19-33(20-22-35)38-31-39(44(51)52)53-48-38)47-43(46-41)36-23-25-37(26-24-36)49-29-12-13-30-49/h14-27,39H,2-13,28-31H2,1H3,(H,45,50)(H,46,47)(H,51,52)
InChIKeyYKUPTWKJLWKKFS-UHFFFAOYSA-N
MW715.94 g/mol
LogP9.64
Rot. Bonds19

About 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 70249759) has the molecular formula C44H53N5O4 and a molecular weight of 715.94 g/mol. Its IUPAC name is 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID70249759
Molecular FormulaC44H53N5O4
Molecular Weight715.94 g/mol
Exact Mass715.41
IUPAC Name3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(N4CCCC4)cc3)nc2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C44H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-28-45-40(50)27-16-32-14-17-34(18-15-32)41-42(35-21-19-33(20-22-35)38-31-39(44(51)52)53-48-38)47-43(46-41)36-23-25-37(26-24-36)49-29-12-13-30-49/h14-27,39H,2-13,28-31H2,1H3,(H,45,50)(H,46,47)(H,51,52)
InChIKeyYKUPTWKJLWKKFS-UHFFFAOYSA-N
XLogP9.64
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid 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 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 70249759) is 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCCCCCCCCCCCNC(=O)C=Cc1ccc(-c2[nH]c(-c3ccc(N4CCCC4)cc3)nc2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is YKUPTWKJLWKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-28-45-40(50)27-16-32-14-17-34(18-15-32)41-42(35-21-19-33(20-22-35)38-31-39(44(51)52)53-48-38)47-43(46-41)36-23-25-37(26-24-36)49-29-12-13-30-49/h14-27,39H,2-13,28-31H2,1H3,(H,45,50)(H,46,47)(H,51,52).
What are the key properties of 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 715.94 g/mol, XLogP of 9.64, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70249759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).