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

C28H27N3O3 — CID 2531334

IUPAC[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-33-26-13-12-20(18-27(26)34-2)25-19-23(22-10-6-7-11-24(22)29-25)28(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3
InChIKeyYRIIYANKFFABBJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.88
Rot. Bonds5

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

[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2531334) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID2531334
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-33-26-13-12-20(18-27(26)34-2)25-19-23(22-10-6-7-11-24(22)29-25)28(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3
InChIKeyYRIIYANKFFABBJ-UHFFFAOYSA-N
XLogP4.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 2531334) is [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is YRIIYANKFFABBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-26-13-12-20(18-27(26)34-2)25-19-23(22-10-6-7-11-24(22)29-25)28(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 453.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2531334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).