3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid

C33H30N4O4 — CID 24861174

IUPAC3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C33H30N4O4/c1-22-10-12-23(13-11-22)31-34-29(21-37(31)26-8-5-9-27(20-26)41-2)32(38)36-16-14-35(15-17-36)30-19-25-7-4-3-6-24(25)18-28(30)33(39)40/h3-13,18-21H,14-17H2,1-2H3,(H,39,40)
InChIKeyWEQDOHSPVTYEAY-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.67
Rot. Bonds6

About 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid

3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (PubChem CID 24861174) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
PubChem CID24861174
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Name3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C33H30N4O4/c1-22-10-12-23(13-11-22)31-34-29(21-37(31)26-8-5-9-27(20-26)41-2)32(38)36-16-14-35(15-17-36)30-19-25-7-4-3-6-24(25)18-28(30)33(39)40/h3-13,18-21H,14-17H2,1-2H3,(H,39,40)
InChIKeyWEQDOHSPVTYEAY-UHFFFAOYSA-N
XLogP5.67
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-((1-(3-Ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl)carbonyl)piperazin-1-yl)naphthalene-1-carboxylic acid
CID 16755781
(2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 16755782
3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24769543
3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 24769604
(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 24785703
(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 24785705
3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861060
3-(4-(1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861113
3-[4-[[2-(2,4-Difluorophenyl)-1-(3-ethoxyphenyl)-4-imidazolyl]-oxomethyl]-1-piperazinyl]-1-naphthalenecarboxylic acid
CID 24861114
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4-fluorophenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861391
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861392
3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24861394

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid (CID 24861174) is 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
The InChIKey is WEQDOHSPVTYEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-22-10-12-23(13-11-22)31-34-29(21-37(31)26-8-5-9-27(20-26)41-2)32(38)36-16-14-35(15-17-36)30-19-25-7-4-3-6-24(25)18-28(30)33(39)40/h3-13,18-21H,14-17H2,1-2H3,(H,39,40).
What are the key properties of 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid?
3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid has a molecular weight of 546.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-methoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 24861174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).