methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C22H23BrN4O4S — CID 147372178

IUPACmethyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](NS(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C22H23BrN4O4S/c1-30-21(28)27-9-7-22(8-10-27)12-17(16-11-15(23)5-6-18(16)31-22)26-32(29)19-4-2-3-14-13-24-25-20(14)19/h2-6,11,13,17,26H,7-10,12H2,1H3,(H,24,25)/t17-,32?/m0/s1
InChIKeyDJHVMPBNYJBDKE-BKVVKPGQSA-N
MW519.42 g/mol
LogP4.06
Rot. Bonds3

About methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 147372178) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID147372178
Molecular FormulaC22H23BrN4O4S
Molecular Weight519.42 g/mol
Exact Mass518.06
IUPAC Namemethyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](NS(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C22H23BrN4O4S/c1-30-21(28)27-9-7-22(8-10-27)12-17(16-11-15(23)5-6-18(16)31-22)26-32(29)19-4-2-3-14-13-24-25-20(14)19/h2-6,11,13,17,26H,7-10,12H2,1H3,(H,24,25)/t17-,32?/m0/s1
InChIKeyDJHVMPBNYJBDKE-BKVVKPGQSA-N
XLogP4.06
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 153495831
N-(6-bromo-1'-butanoylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-indazole-7-carboxamide
CID 137386148
4-(1H-indazole-7-carbonylamino)-6-methoxycarbonylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 174999622
ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155540941
ethyl 6-bromo-4-[(2-ethyl-1H-indole-7-carbonyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386121
4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 146585142
6-bromo-4-(1H-pyrazole-5-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
CID 146585123
N-(6-bromo-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-1H-pyrazole-5-carboxamide
CID 137386151
ethyl 4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 137386203
ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386111
1'-(1H-indazole-7-carbonyl)-5-methoxy-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 69076910
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);1-(5-bromo-2-hydroxyphenyl)ethanone;ethyl (4S)-4-amino-6-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethyl (4S)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethyl 6-bromo-4-[(S)-tert-butylsulfinyl]iminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethyl (4S)-6-bromo-4-[[2-(phosphonooxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethyl 4-oxopiperidine-1-carboxylate;1H-indazole-7-carboxylic acid;(S)-2-methylpropane-2-sulfinamide
CID 159133413

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 147372178) is methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)C[C@H](NS(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is DJHVMPBNYJBDKE-BKVVKPGQSA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c1-30-21(28)27-9-7-22(8-10-27)12-17(16-11-15(23)5-6-18(16)31-22)26-32(29)19-4-2-3-14-13-24-25-20(14)19/h2-6,11,13,17,26H,7-10,12H2,1H3,(H,24,25)/t17-,32?/m0/s1.
What are the key properties of methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 519.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-bromo-4-(1H-indazol-7-ylsulfinylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 147372178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).