[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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate

C61H70N10O10S2 — CID 123576461

IUPAC[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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)N1CCCC(C2CN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)c3ccccc32)C1)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)CC1
InChIInChI=1S/C61H70N10O10S2/c1-59(2,80-57(74)66-33-27-61(28-34-66)24-8-32-71(61)83(78,79)49-20-14-44(15-21-49)38-65-56(73)47-17-23-54-63-30-36-68(54)41-47)25-26-60(3,4)81-58(75)69-31-7-9-45(39-69)51-42-70(52-11-6-5-10-50(51)52)82(76,77)48-18-12-43(13-19-48)37-64-55(72)46-16-22-53-62-29-35-67(53)40-46/h5-6,10-23,29-30,35-36,40-41,45,51H,7-9,24-28,31-34,37-39,42H2,1-4H3,(H,64,72)(H,65,73)
InChIKeyJNCQFEJVFOTEEK-UHFFFAOYSA-N
MW1167.42 g/mol
LogP8.78
Rot. Bonds16

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]phenyl]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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 123576461) has the molecular formula C61H70N10O10S2 and a molecular weight of 1167.42 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]phenyl]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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID123576461
Molecular FormulaC61H70N10O10S2
Molecular Weight1167.42 g/mol
Exact Mass1166.47
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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(CCC(C)(C)OC(=O)N1CCCC(C2CN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)c3ccccc32)C1)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)CC1
InChIInChI=1S/C61H70N10O10S2/c1-59(2,80-57(74)66-33-27-61(28-34-66)24-8-32-71(61)83(78,79)49-20-14-44(15-21-49)38-65-56(73)47-17-23-54-63-30-36-68(54)41-47)25-26-60(3,4)81-58(75)69-31-7-9-45(39-69)51-42-70(52-11-6-5-10-50(51)52)82(76,77)48-18-12-43(13-19-48)37-64-55(72)46-16-22-53-62-29-35-67(53)40-46/h5-6,10-23,29-30,35-36,40-41,45,51H,7-9,24-28,31-34,37-39,42H2,1-4H3,(H,64,72)(H,65,73)
InChIKeyJNCQFEJVFOTEEK-UHFFFAOYSA-N
XLogP8.78
TPSA226.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.42
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US10696692, Example 185
CID 89795467
US10696692, Example 132
CID 89795473
US10696692, Example 129
CID 89795486
US10696692, Example 137
CID 89795533
US10696692, Example 123
CID 89795558
US10696692, Example 330
CID 89795707
US10696692, Example 236
CID 89795798
US10696692, Example 125
CID 90012810
US10696692, Example 243
CID 90013335
US10696692, Example 237
CID 90013481
Tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 71736897
tert-butyl N-[(5R)-3-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 89795512

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]phenyl]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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 123576461) 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]phenyl]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]phenyl]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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(CCC(C)(C)OC(=O)N1CCCC(C2CN(S(=O)(=O)c3ccc(CNC(=O)c4ccc5nccn5c4)cc3)c3ccccc32)C1)OC(=O)N1CCC2(CCCN2S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2)CC1.
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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is JNCQFEJVFOTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N10O10S2/c1-59(2,80-57(74)66-33-27-61(28-34-66)24-8-32-71(61)83(78,79)49-20-14-44(15-21-49)38-65-56(73)47-17-23-54-63-30-36-68(54)41-47)25-26-60(3,4)81-58(75)69-31-7-9-45(39-69)51-42-70(52-11-6-5-10-50(51)52)82(76,77)48-18-12-43(13-19-48)37-64-55(72)46-16-22-53-62-29-35-67(53)40-46/h5-6,10-23,29-30,35-36,40-41,45,51H,7-9,24-28,31-34,37-39,42H2,1-4H3,(H,64,72)(H,65,73).
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]phenyl]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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 1167.42 g/mol, XLogP of 8.78, 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]phenyl]sulfonyl-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 123576461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).