5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide

C46H54N6O4S — CID 146164832

IUPAC5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C46H54N6O4S/c1-5-27-25-51-19-15-29(27)21-39(51)43(33-13-17-47-37-9-7-31(55-3)23-35(33)37)49-45(53)41-11-12-42(57-41)46(54)50-44(40-22-30-16-20-52(40)26-28(30)6-2)34-14-18-48-38-10-8-32(56-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3,(H,49,53)(H,50,54)/t27-,28-,29-,30+,39-,40-,43-,44-/m0/s1
InChIKeyLGTQOROACSTORY-MBGDDPQXSA-N
MW787.04 g/mol
LogP8.04
Rot. Bonds12

About 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide

5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide (PubChem CID 146164832) has the molecular formula C46H54N6O4S and a molecular weight of 787.04 g/mol. Its IUPAC name is 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide
PubChem CID146164832
Molecular FormulaC46H54N6O4S
Molecular Weight787.04 g/mol
Exact Mass786.39
IUPAC Name5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C46H54N6O4S/c1-5-27-25-51-19-15-29(27)21-39(51)43(33-13-17-47-37-9-7-31(55-3)23-35(33)37)49-45(53)41-11-12-42(57-41)46(54)50-44(40-22-30-16-20-52(40)26-28(30)6-2)34-14-18-48-38-10-8-32(56-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3,(H,49,53)(H,50,54)/t27-,28-,29-,30+,39-,40-,43-,44-/m0/s1
InChIKeyLGTQOROACSTORY-MBGDDPQXSA-N
XLogP8.04
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-6-methoxythieno[2,3-b]quinoline-2-carboxamide
CID 12005221
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide
CID 44535500
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetamide
CID 44535509
2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
CID 44535510
2-(1-benzothiophen-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 44535513
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 44535649
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-5-phenylthiophene-2-carboxamide
CID 44535655
Thiophene-2-carboxylic acid (cyclohexylcarbamoyl-quinolin-6-yl-methyl)-(4-methoxy-benzyl)-amide
CID 3219098
N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-3,5-bis(trifluoromethyl)benzamide
CID 102204147
2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 138911248
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide
CID 154721967

Frequently Asked Questions

What is the IUPAC name of 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide (CID 146164832) is 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide is CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide?
The InChIKey is LGTQOROACSTORY-MBGDDPQXSA-N. The full InChI is InChI=1S/C46H54N6O4S/c1-5-27-25-51-19-15-29(27)21-39(51)43(33-13-17-47-37-9-7-31(55-3)23-35(33)37)49-45(53)41-11-12-42(57-41)46(54)50-44(40-22-30-16-20-52(40)26-28(30)6-2)34-14-18-48-38-10-8-32(56-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3,(H,49,53)(H,50,54)/t27-,28-,29-,30+,39-,40-,43-,44-/m0/s1.
What are the key properties of 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide?
5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide has a molecular weight of 787.04 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 146164832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).