2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate

C148H172N12O18S3 — CID 146164732

About 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate

2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (PubChem CID 146164732) has the molecular formula C148H172N12O18S3 and a molecular weight of 2503.27 g/mol. Its IUPAC name is 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
• PubChem CID: 146164732
• Molecular Formula: C148H172N12O18S3
• Molecular Weight: 2503.27 g/mol
• Exact Mass: 2501.21
• IUPAC Name: 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
• SMILES: CCCCOc1ccc2nccc([C@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCC(COc6ccc7nccc([C@H](OC(=O)c8ccc(C(=O)O[C@@H](c9ccnc%10ccc(OCCCC)cc9%10)[C@@H]9C[C@@H]%10CCN9C[C@@H]%10CC)s8)[C@@H]8C[C@@H]9CCN8C[C@@H]9CC)c7c6)COc6ccc7nccc([C@H](OC(=O)c8ccc(C(=O)O[C@@H](c9ccnc%10ccc(OCCCC)cc9%10)[C@@H]9C[C@@H]%10CCN9C[C@@H]%10CC)s8)[C@@H]8C[C@@H]9CCN8C[C@@H]9CC)c7c6)cc45)[C@@H]4C[C@@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1
• InChI: InChI=1S/C148H172N12O18S3/c1-10-19-64-167-101-22-28-119-113(73-101)107(40-52-149-119)137(125-67-95-46-58-155(125)79-89(95)13-4)173-143(161)131-34-37-134(179-131)146(164)176-140(128-70-98-49-61-158(128)82-92(98)16-7)110-43-55-152-122-31-25-104(76-116(110)122)170-85-88(86-171-105-26-32-123-117(77-105)111(44-56-153-123)141(129-71-99-50-62-159(129)83-93(99)17-8)177-147(165)135-38-35-132(180-135)144(162)174-138(126-68-96-47-59-156(126)80-90(96)14-5)108-41-53-150-120-29-23-102(74-114(108)120)168-65-20-11-2)87-172-106-27-33-124-118(78-106)112(45-57-154-124)142(130-72-100-51-63-160(130)84-94(100)18-9)178-148(166)136-39-36-133(181-136)145(163)175-139(127-69-97-48-60-157(127)81-91(97)15-6)109-42-54-151-121-30-24-103(75-115(109)121)169-66-21-12-3/h22-45,52-57,73-78,88-100,125-130,137-142H,10-21,46-51,58-72,79-87H2,1-9H3/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-/m0/s1
• InChIKey: PFILYBQXBSQPCC-VUFZQTDOSA-N
• XLogP: 29.96
• TPSA: 309.96 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 51
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2503.27
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?

The IUPAC name of 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (CID 146164732) is 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.

What is the SMILES notation for 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?

The canonical SMILES for 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is CCCCOc1ccc2nccc([C@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCC(COc6ccc7nccc([C@H](OC(=O)c8ccc(C(=O)O[C@@H](c9ccnc%10ccc(OCCCC)cc9%10)[C@@H]9C[C@@H]%10CCN9C[C@@H]%10CC)s8)[C@@H]8C[C@@H]9CCN8C[C@@H]9CC)c7c6)COc6ccc7nccc([C@H](OC(=O)c8ccc(C(=O)O[C@@H](c9ccnc%10ccc(OCCCC)cc9%10)[C@@H]9C[C@@H]%10CCN9C[C@@H]%10CC)s8)[C@@H]8C[C@@H]9CCN8C[C@@H]9CC)c7c6)cc45)[C@@H]4C[C@@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1.

What is the InChIKey of 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?

The InChIKey is PFILYBQXBSQPCC-VUFZQTDOSA-N. The full InChI is InChI=1S/C148H172N12O18S3/c1-10-19-64-167-101-22-28-119-113(73-101)107(40-52-149-119)137(125-67-95-46-58-155(125)79-89(95)13-4)173-143(161)131-34-37-134(179-131)146(164)176-140(128-70-98-49-61-158(128)82-92(98)16-7)110-43-55-152-122-31-25-104(76-116(110)122)170-85-88(86-171-105-26-32-123-117(77-105)111(44-56-153-123)141(129-71-99-50-62-159(129)83-93(99)17-8)177-147(165)135-38-35-132(180-135)144(162)174-138(126-68-96-47-59-156(126)80-90(96)14-5)108-41-53-150-120-29-23-102(74-114(108)120)168-65-20-11-2)87-172-106-27-33-124-118(78-106)112(45-57-154-124)142(130-72-100-51-63-160(130)84-94(100)18-9)178-148(166)136-39-36-133(181-136)145(163)175-139(127-69-97-48-60-157(127)81-91(97)15-6)109-42-54-151-121-30-24-103(75-115(109)121)169-66-21-12-3/h22-45,52-57,73-78,88-100,125-130,137-142H,10-21,46-51,58-72,79-87H2,1-9H3/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-/m0/s1.

What are the key properties of 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?

2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate has a molecular weight of 2503.27 g/mol, XLogP of 29.96, 51 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(S)-[6-[3-[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxy-2-[[4-[(S)-[5-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methoxy]carbonylthiophene-2-carbonyl]oxy-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-yl]oxymethyl]propoxy]quinolin-4-yl]-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 5-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).