[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

C32H31N5O2 — CID 44578767

IUPAC[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C32H31N5O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27/h4-14,19-22H,3,15-18H2,1-2H3
InChIKeyCXLIEBRFLLQFMR-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.76
Rot. Bonds6

About [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 44578767) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID44578767
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C32H31N5O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27/h4-14,19-22H,3,15-18H2,1-2H3
InChIKeyCXLIEBRFLLQFMR-UHFFFAOYSA-N
XLogP5.76
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 44578767) is [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is CXLIEBRFLLQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-3-39-28-9-6-8-26(20-28)37-22-30(34-31(37)24-13-11-23(2)12-14-24)32(38)36-17-15-35(16-18-36)27-19-25-7-4-5-10-29(25)33-21-27/h4-14,19-22H,3,15-18H2,1-2H3.
What are the key properties of [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 517.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44578767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).