tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C26H29BrN4O4 — CID 137386090

IUPACtert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C26H29BrN4O4/c1-25(2,3)35-24(33)31-11-9-26(10-12-31)14-20(19-13-17(27)7-8-21(19)34-26)29-23(32)18-6-4-5-16-15-28-30-22(16)18/h4-8,13,15,20H,9-12,14H2,1-3H3,(H,28,30)(H,29,32)/t20-/m0/s1
InChIKeyIGJNZUNYEUMXLY-FQEVSTJZSA-N
MW541.45 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386090) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID137386090
Molecular FormulaC26H29BrN4O4
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC Nametert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C26H29BrN4O4/c1-25(2,3)35-24(33)31-11-9-26(10-12-31)14-20(19-13-17(27)7-8-21(19)34-26)29-23(32)18-6-4-5-16-15-28-30-22(16)18/h4-8,13,15,20H,9-12,14H2,1-3H3,(H,28,30)(H,29,32)/t20-/m0/s1
InChIKeyIGJNZUNYEUMXLY-FQEVSTJZSA-N
XLogP5.35
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386090) is tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is IGJNZUNYEUMXLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-25(2,3)35-24(33)31-11-9-26(10-12-31)14-20(19-13-17(27)7-8-21(19)34-26)29-23(32)18-6-4-5-16-15-28-30-22(16)18/h4-8,13,15,20H,9-12,14H2,1-3H3,(H,28,30)(H,29,32)/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 541.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).