methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate

C39H33ClFN3O6S — CID 167924370

IUPACmethyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)cc1
InChIInChI=1S/C39H33ClFN3O6S/c1-49-39(46)24-12-15-26(16-13-24)50-35-19-17-27(51(47,48)44-20-5-2-6-21-44)23-34(35)43-38(45)36-28-8-3-4-11-33(28)42-37-25(14-18-29(36)37)22-30-31(40)9-7-10-32(30)41/h3-4,7-13,15-17,19,22-23H,2,5-6,14,18,20-21H2,1H3,(H,43,45)/b25-22+
InChIKeyOHTSYYZIBOMXPB-YYDJUVGSSA-N
MW726.23 g/mol
LogP8.52
Rot. Bonds8

About methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate

methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate (PubChem CID 167924370) has the molecular formula C39H33ClFN3O6S and a molecular weight of 726.23 g/mol. Its IUPAC name is methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate
PubChem CID167924370
Molecular FormulaC39H33ClFN3O6S
Molecular Weight726.23 g/mol
Exact Mass725.18
IUPAC Namemethyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)cc1
InChIInChI=1S/C39H33ClFN3O6S/c1-49-39(46)24-12-15-26(16-13-24)50-35-19-17-27(51(47,48)44-20-5-2-6-21-44)23-34(35)43-38(45)36-28-8-3-4-11-33(28)42-37-25(14-18-29(36)37)22-30-31(40)9-7-10-32(30)41/h3-4,7-13,15-17,19,22-23H,2,5-6,14,18,20-21H2,1H3,(H,43,45)/b25-22+
InChIKeyOHTSYYZIBOMXPB-YYDJUVGSSA-N
XLogP8.52
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.23
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate?
The IUPAC name of methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate (CID 167924370) is methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate?
The canonical SMILES for methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)cc1.
What is the InChIKey of methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate?
The InChIKey is OHTSYYZIBOMXPB-YYDJUVGSSA-N. The full InChI is InChI=1S/C39H33ClFN3O6S/c1-49-39(46)24-12-15-26(16-13-24)50-35-19-17-27(51(47,48)44-20-5-2-6-21-44)23-34(35)43-38(45)36-28-8-3-4-11-33(28)42-37-25(14-18-29(36)37)22-30-31(40)9-7-10-32(30)41/h3-4,7-13,15-17,19,22-23H,2,5-6,14,18,20-21H2,1H3,(H,43,45)/b25-22+.
What are the key properties of methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate?
methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate has a molecular weight of 726.23 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]amino]-4-piperidin-1-ylsulfonylphenoxy]benzoate is sourced from PubChem (CID 167924370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).