tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C36H42N6O9S — CID 166129160

IUPACtert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N(C)C)cc4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N6O9S/c1-34(2,3)50-32(44)41-26-14-12-21(48-9)16-24(26)36(31(41)43)18-25(36)20-11-13-23-27(15-20)42(33(45)51-35(4,5)6)39-29(23)38-30-28(49-10)17-22(19-37-30)52(46,47)40(7)8/h11-17,19,25H,18H2,1-10H3,(H,37,38,39)/t25-,36-/m0/s1
InChIKeyYVZBRORMDOFHNR-CZTRJMPPSA-N
MW734.83 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 166129160) has the molecular formula C36H42N6O9S and a molecular weight of 734.83 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID166129160
Molecular FormulaC36H42N6O9S
Molecular Weight734.83 g/mol
Exact Mass734.27
IUPAC Nametert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N(C)C)cc4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N6O9S/c1-34(2,3)50-32(44)41-26-14-12-21(48-9)16-24(26)36(31(41)43)18-25(36)20-11-13-23-27(15-20)42(33(45)51-35(4,5)6)39-29(23)38-30-28(49-10)17-22(19-37-30)52(46,47)40(7)8/h11-17,19,25H,18H2,1-10H3,(H,37,38,39)/t25-,36-/m0/s1
InChIKeyYVZBRORMDOFHNR-CZTRJMPPSA-N
XLogP5.93
TPSA171.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

US20230365537, Example 256
CID 166128544
US20230365537, Example 204
CID 169551728
US20230365537, Example 268
CID 169551789
US20230365537, Example 269
CID 169551790
US20230365537, Example 270
CID 169551791
US20230365537, Example 275
CID 169551796
US20230365537, Example 255
CID 169551777
(2'S,3R)-2'-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166128449
tert-butyl (1R,2S)-2-[3-[[2-(3,3-difluoroazetidin-1-yl)-5-methoxypyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166128499
tert-butyl (1R,2S)-2-[3-[[5-(difluoromethoxy)-2-propan-2-ylpyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166128537
(2'S,3S)-2'-[3-[(5-methoxy-2-methylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166128538
(2'S,3R)-2'-[3-[[5-(difluoromethoxy)-2-methylpyrimidin-4-yl]amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 166128644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 166129160) is tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)N(C)C)cc4OC)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is YVZBRORMDOFHNR-CZTRJMPPSA-N. The full InChI is InChI=1S/C36H42N6O9S/c1-34(2,3)50-32(44)41-26-14-12-21(48-9)16-24(26)36(31(41)43)18-25(36)20-11-13-23-27(15-20)42(33(45)51-35(4,5)6)39-29(23)38-30-28(49-10)17-22(19-37-30)52(46,47)40(7)8/h11-17,19,25H,18H2,1-10H3,(H,37,38,39)/t25-,36-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 734.83 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 166129160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).