methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate

C39H47N7O11S2 — CID 59915784

IUPACmethyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3CCC4(CC3)NN4C(=O)n3ncc4c([N+](=O)[O-])cc(C(=O)OC)cc43)c2)c1
InChIInChI=1S/C39H47N7O11S2/c1-3-4-5-6-7-8-9-10-21-57-37(48)27-13-11-15-31(22-27)58(52,53)42-30-14-12-16-32(25-30)59(54,55)41-29-17-19-39(20-18-29)43-45(39)38(49)44-34-23-28(36(47)56-2)24-35(46(50)51)33(34)26-40-44/h11-16,22-26,29,41-43H,3-10,17-21H2,1-2H3
InChIKeyLYIVBOFXTRMTMB-UHFFFAOYSA-N
MW853.98 g/mol
LogP6.24
Rot. Bonds18

About methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate

methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate (PubChem CID 59915784) has the molecular formula C39H47N7O11S2 and a molecular weight of 853.98 g/mol. Its IUPAC name is methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate
PubChem CID59915784
Molecular FormulaC39H47N7O11S2
Molecular Weight853.98 g/mol
Exact Mass853.28
IUPAC Namemethyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3CCC4(CC3)NN4C(=O)n3ncc4c([N+](=O)[O-])cc(C(=O)OC)cc43)c2)c1
InChIInChI=1S/C39H47N7O11S2/c1-3-4-5-6-7-8-9-10-21-57-37(48)27-13-11-15-31(22-27)58(52,53)42-30-14-12-16-32(25-30)59(54,55)41-29-17-19-39(20-18-29)43-45(39)38(49)44-34-23-28(36(47)56-2)24-35(46(50)51)33(34)26-40-44/h11-16,22-26,29,41-43H,3-10,17-21H2,1-2H3
InChIKeyLYIVBOFXTRMTMB-UHFFFAOYSA-N
XLogP6.24
TPSA247.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.98
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate with MolForge

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Related Compounds

Methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
CID 23566007
3-methyl-N-[3-[[4-[2-[6-(methylperoxymethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
CID 59912482
3-[[3-[[4-[2-[6-(2-Methoxy-2-oxoethyl)-4-nitroindazole-1-carbonyl]hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 71189888

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate?
The IUPAC name of methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate (CID 59915784) is methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate.
What is the SMILES notation for methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate?
The canonical SMILES for methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate is CCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3CCC4(CC3)NN4C(=O)n3ncc4c([N+](=O)[O-])cc(C(=O)OC)cc43)c2)c1.
What is the InChIKey of methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate?
The InChIKey is LYIVBOFXTRMTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O11S2/c1-3-4-5-6-7-8-9-10-21-57-37(48)27-13-11-15-31(22-27)58(52,53)42-30-14-12-16-32(25-30)59(54,55)41-29-17-19-39(20-18-29)43-45(39)38(49)44-34-23-28(36(47)56-2)24-35(46(50)51)33(34)26-40-44/h11-16,22-26,29,41-43H,3-10,17-21H2,1-2H3.
What are the key properties of methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate?
methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate has a molecular weight of 853.98 g/mol, XLogP of 6.24, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[[3-[(3-decoxycarbonylphenyl)sulfonylamino]phenyl]sulfonylamino]-1,2-diazaspiro[2.5]octane-2-carbonyl]-4-nitroindazole-6-carboxylate is sourced from PubChem (CID 59915784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).