[5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate

C62H74N10O10S2 — CID 123648453

About [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate

[5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 123648453) has the molecular formula C62H74N10O10S2 and a molecular weight of 1183.47 g/mol. Its IUPAC name is [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 123648453
• Molecular Formula: C62H74N10O10S2
• Molecular Weight: 1183.47 g/mol
• Exact Mass: 1182.50
• IUPAC Name: [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC1C=C(S(=O)(=O)N2CCCC23CCN(C(=O)OC(C)(C)CCC(C)(C)OC(=O)N2CCCC(C4CN(S(=O)(=O)c5ccc(CNC(=O)c6ccc7nccn7c6)cc5)c5ccccc54)C2)CC3)C=CC1CNC(=O)c1ccc2nccn2c1
• InChI: InChI=1S/C62H74N10O10S2/c1-43-36-50(20-15-45(43)38-66-57(74)48-17-22-55-64-29-35-69(55)41-48)84(79,80)72-31-9-23-62(72)26-32-67(33-27-62)58(75)81-60(2,3)24-25-61(4,5)82-59(76)70-30-8-10-46(39-70)52-42-71(53-12-7-6-11-51(52)53)83(77,78)49-18-13-44(14-19-49)37-65-56(73)47-16-21-54-63-28-34-68(54)40-47/h6-7,11-22,28-29,34-36,40-41,43,45-46,52H,8-10,23-27,30-33,37-39,42H2,1-5H3,(H,65,73)(H,66,74)
• InChIKey: COSSSVIPGIVFPE-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 226.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.47
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 123648453) is [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate is CC1C=C(S(=O)(=O)N2CCCC23CCN(C(=O)OC(C)(C)CCC(C)(C)OC(=O)N2CCCC(C4CN(S(=O)(=O)c5ccc(CNC(=O)c6ccc7nccn7c6)cc5)c5ccccc54)C2)CC3)C=CC1CNC(=O)c1ccc2nccn2c1.

What is the InChIKey of [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is COSSSVIPGIVFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N10O10S2/c1-43-36-50(20-15-45(43)38-66-57(74)48-17-22-55-64-29-35-69(55)41-48)84(79,80)72-31-9-23-62(72)26-32-67(33-27-62)58(75)81-60(2,3)24-25-61(4,5)82-59(76)70-30-8-10-46(39-70)52-42-71(53-12-7-6-11-51(52)53)83(77,78)49-18-13-44(14-19-49)37-65-56(73)47-16-21-54-63-28-34-68(54)40-47/h6-7,11-22,28-29,34-36,40-41,43,45-46,52H,8-10,23-27,30-33,37-39,42H2,1-5H3,(H,65,73)(H,66,74).

What are the key properties of [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate?

[5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 1183.47 g/mol, XLogP of 8.92, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]piperidine-1-carbonyl]oxy-2,5-dimethylhexan-2-yl] 1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 123648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).