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

C23H23BrN4O4 — CID 142509516

IUPACmethyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C23H23BrN4O4/c1-31-22(30)28-9-7-23(8-10-28)12-18(17-11-15(24)5-6-19(17)32-23)26-21(29)16-4-2-3-14-13-25-27-20(14)16/h2-6,11,13,18H,7-10,12H2,1H3,(H,25,27)(H,26,29)/t18-/m0/s1
InChIKeyUTFIEXBNGOPQEA-SFHVURJKSA-N
MW499.37 g/mol
LogP4.18
Rot. Bonds2

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

methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142509516) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID142509516
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Namemethyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIInChI=1S/C23H23BrN4O4/c1-31-22(30)28-9-7-23(8-10-28)12-18(17-11-15(24)5-6-19(17)32-23)26-21(29)16-4-2-3-14-13-25-27-20(14)16/h2-6,11,13,18H,7-10,12H2,1H3,(H,25,27)(H,26,29)/t18-/m0/s1
InChIKeyUTFIEXBNGOPQEA-SFHVURJKSA-N
XLogP4.18
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 142509516) is methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2.
What is the InChIKey of methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is UTFIEXBNGOPQEA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-31-22(30)28-9-7-23(8-10-28)12-18(17-11-15(24)5-6-19(17)32-23)26-21(29)16-4-2-3-14-13-25-27-20(14)16/h2-6,11,13,18H,7-10,12H2,1H3,(H,25,27)(H,26,29)/t18-/m0/s1.
What are the key properties of methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 499.37 g/mol, XLogP of 4.18, 2 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-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142509516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).