[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate

C26H26N4O5 — CID 97302341

IUPAC[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate
SMILESO=Cc1ccc2cnn([C@@]3(OC(=O)c4ccc5cnn([C@H]6CCCCO6)c5c4)CCCCO3)c2c1
InChIInChI=1S/C26H26N4O5/c31-17-18-6-7-21-16-28-30(23(21)13-18)26(10-2-4-12-34-26)35-25(32)19-8-9-20-15-27-29(22(20)14-19)24-5-1-3-11-33-24/h6-9,13-17,24H,1-5,10-12H2/t24-,26+/m1/s1
InChIKeyOZQSFWDPWDVPAG-RSXGOPAZSA-N
MW474.52 g/mol
LogP4.57
Rot. Bonds5

About [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate

[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate (PubChem CID 97302341) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate
PubChem CID97302341
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate
SMILESO=Cc1ccc2cnn([C@@]3(OC(=O)c4ccc5cnn([C@H]6CCCCO6)c5c4)CCCCO3)c2c1
InChIInChI=1S/C26H26N4O5/c31-17-18-6-7-21-16-28-30(23(21)13-18)26(10-2-4-12-34-26)35-25(32)19-8-9-20-15-27-29(22(20)14-19)24-5-1-3-11-33-24/h6-9,13-17,24H,1-5,10-12H2/t24-,26+/m1/s1
InChIKeyOZQSFWDPWDVPAG-RSXGOPAZSA-N
XLogP4.57
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate?
The IUPAC name of [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate (CID 97302341) is [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate.
What is the SMILES notation for [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate?
The canonical SMILES for [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate is O=Cc1ccc2cnn([C@@]3(OC(=O)c4ccc5cnn([C@H]6CCCCO6)c5c4)CCCCO3)c2c1.
What is the InChIKey of [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate?
The InChIKey is OZQSFWDPWDVPAG-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-17-18-6-7-21-16-28-30(23(21)13-18)26(10-2-4-12-34-26)35-25(32)19-8-9-20-15-27-29(22(20)14-19)24-5-1-3-11-33-24/h6-9,13-17,24H,1-5,10-12H2/t24-,26+/m1/s1.
What are the key properties of [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate?
[(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-formylindazol-1-yl)oxan-2-yl] 1-[(2R)-oxan-2-yl]indazole-6-carboxylate is sourced from PubChem (CID 97302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).