1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione

C26H28ClN3O4 — CID 108741931

IUPAC1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(OC)c3n2)CC1
InChIInChI=1S/C26H28ClN3O4/c1-17-15-24(28-26-19(17)5-4-6-23(26)34-3)29-11-13-30(14-12-29)25(32)10-8-21(31)20-16-18(27)7-9-22(20)33-2/h4-7,9,15-16H,8,10-14H2,1-3H3
InChIKeyXAFPCMGLNKBCTL-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.53
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione

1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108741931) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID108741931
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(OC)c3n2)CC1
InChIInChI=1S/C26H28ClN3O4/c1-17-15-24(28-26-19(17)5-4-6-23(26)34-3)29-11-13-30(14-12-29)25(32)10-8-21(31)20-16-18(27)7-9-22(20)33-2/h4-7,9,15-16H,8,10-14H2,1-3H3
InChIKeyXAFPCMGLNKBCTL-UHFFFAOYSA-N
XLogP4.53
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
CID 108736985
2-(4-chloro-3-methylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108764433
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108731269
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108809752

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione (CID 108741931) is 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione is COc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(C)c3cccc(OC)c3n2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is XAFPCMGLNKBCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-17-15-24(28-26-19(17)5-4-6-23(26)34-3)29-11-13-30(14-12-29)25(32)10-8-21(31)20-16-18(27)7-9-22(20)33-2/h4-7,9,15-16H,8,10-14H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 481.98 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108741931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).