4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one

C27H33N3O3 — CID 108764444

IUPAC4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)CCCOc4c(C)cccc4C)CC3)nc12
InChIInChI=1S/C27H33N3O3/c1-19-8-5-9-20(2)27(19)33-17-7-12-25(31)30-15-13-29(14-16-30)24-18-21(3)22-10-6-11-23(32-4)26(22)28-24/h5-6,8-11,18H,7,12-17H2,1-4H3
InChIKeyIVRPVQMWSGTNHW-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.68
Rot. Bonds7

About 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one

4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108764444) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108764444
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)CCCOc4c(C)cccc4C)CC3)nc12
InChIInChI=1S/C27H33N3O3/c1-19-8-5-9-20(2)27(19)33-17-7-12-25(31)30-15-13-29(14-16-30)24-18-21(3)22-10-6-11-23(32-4)26(22)28-24/h5-6,8-11,18H,7,12-17H2,1-4H3
InChIKeyIVRPVQMWSGTNHW-UHFFFAOYSA-N
XLogP4.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741931
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one (CID 108764444) is 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one is COc1cccc2c(C)cc(N3CCN(C(=O)CCCOc4c(C)cccc4C)CC3)nc12.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is IVRPVQMWSGTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-8-5-9-20(2)27(19)33-17-7-12-25(31)30-15-13-29(14-16-30)24-18-21(3)22-10-6-11-23(32-4)26(22)28-24/h5-6,8-11,18H,7,12-17H2,1-4H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one?
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108764444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).