[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

C32H29N5O3 — CID 44578729

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C32H29N5O3/c1-22-6-8-23(9-7-22)31-34-28(21-37(31)25-10-11-29-30(19-25)40-17-16-39-29)32(38)36-14-12-35(13-15-36)26-18-24-4-2-3-5-27(24)33-20-26/h2-11,18-21H,12-17H2,1H3
InChIKeyQBDYSDATVFHDRE-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.13
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 44578729) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID44578729
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C32H29N5O3/c1-22-6-8-23(9-7-22)31-34-28(21-37(31)25-10-11-29-30(19-25)40-17-16-39-29)32(38)36-14-12-35(13-15-36)26-18-24-4-2-3-5-27(24)33-20-26/h2-11,18-21H,12-17H2,1H3
InChIKeyQBDYSDATVFHDRE-UHFFFAOYSA-N
XLogP5.13
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 44578729) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is QBDYSDATVFHDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-22-6-8-23(9-7-22)31-34-28(21-37(31)25-10-11-29-30(19-25)40-17-16-39-29)32(38)36-14-12-35(13-15-36)26-18-24-4-2-3-5-27(24)33-20-26/h2-11,18-21H,12-17H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 531.62 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44578729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).