[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C28H27N3O — CID 4694312

IUPAC[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C28H27N3O/c1-20-12-13-22(18-21(20)2)27-19-25(24-10-6-7-11-26(24)29-27)28(32)31-16-14-30(15-17-31)23-8-4-3-5-9-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyNJJNWOJGCQOMSQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds3

About [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 4694312) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID4694312
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C28H27N3O/c1-20-12-13-22(18-21(20)2)27-19-25(24-10-6-7-11-26(24)29-27)28(32)31-16-14-30(15-17-31)23-8-4-3-5-9-23/h3-13,18-19H,14-17H2,1-2H3
InChIKeyNJJNWOJGCQOMSQ-UHFFFAOYSA-N
XLogP5.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 4694312) is [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is NJJNWOJGCQOMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-20-12-13-22(18-21(20)2)27-19-25(24-10-6-7-11-26(24)29-27)28(32)31-16-14-30(15-17-31)23-8-4-3-5-9-23/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 421.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 4694312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).