3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C34H30N4O5 — CID 24861392

IUPAC3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C34H30N4O5/c1-22-6-8-23(9-7-22)32-35-29(21-38(32)25-10-11-30-31(20-25)43-17-16-42-30)33(39)37-14-12-36(13-15-37)26-18-24-4-2-3-5-27(24)28(19-26)34(40)41/h2-11,18-21H,12-17H2,1H3,(H,40,41)
InChIKeyFOWILVQQAZMQDQ-UHFFFAOYSA-N
MW574.64 g/mol
LogP5.43
Rot. Bonds5

About 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861392) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861392
Molecular FormulaC34H30N4O5
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C34H30N4O5/c1-22-6-8-23(9-7-22)32-35-29(21-38(32)25-10-11-30-31(20-25)43-17-16-42-30)33(39)37-14-12-36(13-15-37)26-18-24-4-2-3-5-27(24)28(19-26)34(40)41/h2-11,18-21H,12-17H2,1H3,(H,40,41)
InChIKeyFOWILVQQAZMQDQ-UHFFFAOYSA-N
XLogP5.43
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861392) is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is FOWILVQQAZMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-22-6-8-23(9-7-22)32-35-29(21-38(32)25-10-11-30-31(20-25)43-17-16-42-30)33(39)37-14-12-36(13-15-37)26-18-24-4-2-3-5-27(24)28(19-26)34(40)41/h2-11,18-21H,12-17H2,1H3,(H,40,41).
What are the key properties of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 574.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).