1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one

C29H31N3O2 — CID 108754811

IUPAC1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3ccc4ccccc4c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C29H31N3O2/c1-21-7-5-10-26-22(2)19-27(30-29(21)26)31-14-16-32(17-15-31)28(33)11-6-18-34-25-13-12-23-8-3-4-9-24(23)20-25/h3-5,7-10,12-13,19-20H,6,11,14-18H2,1-2H3
InChIKeyFQTGPUDEBJHZMY-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.51
Rot. Bonds6

About 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one

1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one (PubChem CID 108754811) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one.

Molecular Properties

Compound Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
PubChem CID108754811
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3ccc4ccccc4c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C29H31N3O2/c1-21-7-5-10-26-22(2)19-27(30-29(21)26)31-14-16-32(17-15-31)28(33)11-6-18-34-25-13-12-23-8-3-4-9-24(23)20-25/h3-5,7-10,12-13,19-20H,6,11,14-18H2,1-2H3
InChIKeyFQTGPUDEBJHZMY-UHFFFAOYSA-N
XLogP5.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one with MolForge

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Related Compounds

4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
4-naphthalen-2-yloxy-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764163
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
N-[6-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-6-oxohexyl]benzamide
CID 108731178
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279
1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108731269
4-(2,6-dimethylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)butan-1-one
CID 108764157
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 108731248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?
The IUPAC name of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one (CID 108754811) is 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one.
What is the SMILES notation for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?
The canonical SMILES for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one is Cc1cc(N2CCN(C(=O)CCCOc3ccc4ccccc4c3)CC2)nc2c(C)cccc12.
What is the InChIKey of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?
The InChIKey is FQTGPUDEBJHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21-7-5-10-26-22(2)19-27(30-29(21)26)31-14-16-32(17-15-31)28(33)11-6-18-34-25-13-12-23-8-3-4-9-24(23)20-25/h3-5,7-10,12-13,19-20H,6,11,14-18H2,1-2H3.
What are the key properties of 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one?
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one has a molecular weight of 453.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one is sourced from PubChem (CID 108754811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).