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

C26H28N4O6 — CID 155552179

IUPAC1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C(=O)OC)ccc1O2
InChIInChI=1S/C26H28N4O6/c1-3-35-25(33)30-11-9-26(10-12-30)14-20(19-13-16(24(32)34-2)7-8-21(19)36-26)28-23(31)18-6-4-5-17-15-27-29-22(17)18/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,27,29)(H,28,31)/t20-/m0/s1
InChIKeyXNCWGPURMCHMLK-FQEVSTJZSA-N
MW492.53 g/mol
LogP3.59
Rot. Bonds4

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

1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate (PubChem CID 155552179) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate.

Molecular Properties

Compound Name1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate
PubChem CID155552179
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate
SMILESCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C(=O)OC)ccc1O2
InChIInChI=1S/C26H28N4O6/c1-3-35-25(33)30-11-9-26(10-12-30)14-20(19-13-16(24(32)34-2)7-8-21(19)36-26)28-23(31)18-6-4-5-17-15-27-29-22(17)18/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,27,29)(H,28,31)/t20-/m0/s1
InChIKeyXNCWGPURMCHMLK-FQEVSTJZSA-N
XLogP3.59
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate?
The IUPAC name of 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate (CID 155552179) is 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate.
What is the SMILES notation for 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate?
The canonical SMILES for 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C(=O)OC)ccc1O2.
What is the InChIKey of 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate?
The InChIKey is XNCWGPURMCHMLK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-3-35-25(33)30-11-9-26(10-12-30)14-20(19-13-16(24(32)34-2)7-8-21(19)36-26)28-23(31)18-6-4-5-17-15-27-29-22(17)18/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,27,29)(H,28,31)/t20-/m0/s1.
What are the key properties of 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate?
1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate has a molecular weight of 492.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate is sourced from PubChem (CID 155552179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).