(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C38H33ClFN3O5S — CID 166352817

IUPAC(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2
InChIInChI=1S/C38H33ClFN3O5S/c1-47-34-14-5-6-15-35(34)48-33-19-17-25(49(45,46)43-20-7-2-8-21-43)23-32(33)42-38(44)36-26-10-3-4-13-31(26)41-37-24(16-18-27(36)37)22-28-29(39)11-9-12-30(28)40/h3-6,9-15,17,19,22-23H,2,7-8,16,18,20-21H2,1H3,(H,42,44)/b24-22+
InChIKeySSELOYLPRKCINK-ZNTNEXAZSA-N
MW698.22 g/mol
LogP8.74
Rot. Bonds8

About (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 166352817) has the molecular formula C38H33ClFN3O5S and a molecular weight of 698.22 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID166352817
Molecular FormulaC38H33ClFN3O5S
Molecular Weight698.22 g/mol
Exact Mass697.18
IUPAC Name(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2
InChIInChI=1S/C38H33ClFN3O5S/c1-47-34-14-5-6-15-35(34)48-33-19-17-25(49(45,46)43-20-7-2-8-21-43)23-32(33)42-38(44)36-26-10-3-4-13-31(26)41-37-24(16-18-27(36)37)22-28-29(39)11-9-12-30(28)40/h3-6,9-15,17,19,22-23H,2,7-8,16,18,20-21H2,1H3,(H,42,44)/b24-22+
InChIKeySSELOYLPRKCINK-ZNTNEXAZSA-N
XLogP8.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.22
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide with MolForge

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Related Compounds

2-benzyl-N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 4968367
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 4969362
7-fluoro-2-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 39093175
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686298
7-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylquinoline-4-carboxamide
CID 46686340
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686362
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686456
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 46686472
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
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylquinoline-4-carboxamide
CID 4876431
2-(2-chlorophenyl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]quinoline-4-carboxamide
CID 3421000
2-(2-chlorophenyl)-N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]quinoline-4-carboxamide
CID 4053919

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 166352817) is (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2.
What is the InChIKey of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is SSELOYLPRKCINK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C38H33ClFN3O5S/c1-47-34-14-5-6-15-35(34)48-33-19-17-25(49(45,46)43-20-7-2-8-21-43)23-32(33)42-38(44)36-26-10-3-4-13-31(26)41-37-24(16-18-27(36)37)22-28-29(39)11-9-12-30(28)40/h3-6,9-15,17,19,22-23H,2,7-8,16,18,20-21H2,1H3,(H,42,44)/b24-22+.
What are the key properties of (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 698.22 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-N-[2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylphenyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 166352817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).