methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate

C26H28FN3O5 — CID 152573569

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
SMILESCOCCN1CCN(C(=O)c2cc(C(=O)OC)c(O)c3ncc(Cc4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C26H28FN3O5/c1-34-12-11-29-7-9-30(10-8-29)25(32)21-15-22(26(33)35-2)24(31)23-20(21)14-18(16-28-23)13-17-3-5-19(27)6-4-17/h3-6,14-16,31H,7-13H2,1-2H3
InChIKeyYRZSEHMFYAUWBI-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.86
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate (PubChem CID 152573569) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
PubChem CID152573569
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
SMILESCOCCN1CCN(C(=O)c2cc(C(=O)OC)c(O)c3ncc(Cc4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C26H28FN3O5/c1-34-12-11-29-7-9-30(10-8-29)25(32)21-15-22(26(33)35-2)24(31)23-20(21)14-18(16-28-23)13-17-3-5-19(27)6-4-17/h3-6,14-16,31H,7-13H2,1-2H3
InChIKeyYRZSEHMFYAUWBI-UHFFFAOYSA-N
XLogP2.86
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
CID 87717733
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 3-[(4-fluorophenyl)methyl]-5-[(furan-2-carbonylamino)carbamoyl]-8-hydroxyquinoline-7-carboxylate
CID 68819922
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
CID 59696545
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate (CID 152573569) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate is COCCN1CCN(C(=O)c2cc(C(=O)OC)c(O)c3ncc(Cc4ccc(F)cc4)cc23)CC1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate?
The InChIKey is YRZSEHMFYAUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-34-12-11-29-7-9-30(10-8-29)25(32)21-15-22(26(33)35-2)24(31)23-20(21)14-18(16-28-23)13-17-3-5-19(27)6-4-17/h3-6,14-16,31H,7-13H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate is sourced from PubChem (CID 152573569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).