(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone

C28H27N3O2 — CID 1292979

IUPAC(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C28H27N3O2/c1-33-23-11-7-10-22(18-23)27-19-25(24-12-5-6-13-26(24)29-27)28(32)31-16-14-30(15-17-31)20-21-8-3-2-4-9-21/h2-13,18-19H,14-17,20H2,1H3
InChIKeyVKSVJQOJUSUALE-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.87
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone (PubChem CID 1292979) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone
PubChem CID1292979
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1
InChIInChI=1S/C28H27N3O2/c1-33-23-11-7-10-22(18-23)27-19-25(24-12-5-6-13-26(24)29-27)28(32)31-16-14-30(15-17-31)20-21-8-3-2-4-9-21/h2-13,18-19H,14-17,20H2,1H3
InChIKeyVKSVJQOJUSUALE-UHFFFAOYSA-N
XLogP4.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone (CID 1292979) is (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is VKSVJQOJUSUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-33-23-11-7-10-22(18-23)27-19-25(24-12-5-6-13-26(24)29-27)28(32)31-16-14-30(15-17-31)20-21-8-3-2-4-9-21/h2-13,18-19H,14-17,20H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 437.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(3-methoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 1292979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).