1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone

C24H27N3O3 — CID 55507622

IUPAC1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3cccc4cccnc34)CC2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-29-21-9-8-18(15-22(21)30-2)17-26-11-13-27(14-12-26)23(28)16-20-6-3-5-19-7-4-10-25-24(19)20/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeySSMWFRKDDXYPRI-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.14
Rot. Bonds6

About 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone

1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone (PubChem CID 55507622) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone
PubChem CID55507622
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cc3cccc4cccnc34)CC2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-29-21-9-8-18(15-22(21)30-2)17-26-11-13-27(14-12-26)23(28)16-20-6-3-5-19-7-4-10-25-24(19)20/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeySSMWFRKDDXYPRI-UHFFFAOYSA-N
XLogP3.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
1-[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-2-methoxyethanone
CID 56813387
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
1-(4-phenylpiperazin-1-yl)-2-quinolin-8-ylethanone
CID 51320584
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
3-(3-chlorophenoxy)-1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 55678633
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone (CID 55507622) is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone is COc1ccc(CN2CCN(C(=O)Cc3cccc4cccnc34)CC2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone?
The InChIKey is SSMWFRKDDXYPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-29-21-9-8-18(15-22(21)30-2)17-26-11-13-27(14-12-26)23(28)16-20-6-3-5-19-7-4-10-25-24(19)20/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone?
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone has a molecular weight of 405.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-quinolin-8-ylethanone is sourced from PubChem (CID 55507622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).