tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate

C36H44BrN7O3 — CID 176815807

IUPACtert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(Br)cc1-c1cn(Cc2ccc3cc(CN4CCC5(CCC5)C4)n(C(=O)OC(C)(C)C)c3c2)nn1
InChIInChI=1S/C36H44BrN7O3/c1-35(2,3)47-34(45)44-27(21-42-13-12-36(23-42)10-6-11-36)16-25-9-8-24(15-32(25)44)20-43-22-31(40-41-43)28-17-26(37)18-30(29(28)19-38)39-33-7-4-5-14-46-33/h8-9,15-19,22,33,38-39H,4-7,10-14,20-21,23H2,1-3H3/b38-19+
InChIKeySDQRBOKICUPVRJ-OEPDXVHDSA-N
MW702.70 g/mol
LogP7.81
Rot. Bonds8

About tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate (PubChem CID 176815807) has the molecular formula C36H44BrN7O3 and a molecular weight of 702.70 g/mol. Its IUPAC name is tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
PubChem CID176815807
Molecular FormulaC36H44BrN7O3
Molecular Weight702.70 g/mol
Exact Mass701.27
IUPAC Nametert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(Br)cc1-c1cn(Cc2ccc3cc(CN4CCC5(CCC5)C4)n(C(=O)OC(C)(C)C)c3c2)nn1
InChIInChI=1S/C36H44BrN7O3/c1-35(2,3)47-34(45)44-27(21-42-13-12-36(23-42)10-6-11-36)16-25-9-8-24(15-32(25)44)20-43-22-31(40-41-43)28-17-26(37)18-30(29(28)19-38)39-33-7-4-5-14-46-33/h8-9,15-19,22,33,38-39H,4-7,10-14,20-21,23H2,1-3H3/b38-19+
InChIKeySDQRBOKICUPVRJ-OEPDXVHDSA-N
XLogP7.81
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate (CID 176815807) is tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc(Br)cc1-c1cn(Cc2ccc3cc(CN4CCC5(CCC5)C4)n(C(=O)OC(C)(C)C)c3c2)nn1.
What is the InChIKey of tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?
The InChIKey is SDQRBOKICUPVRJ-OEPDXVHDSA-N. The full InChI is InChI=1S/C36H44BrN7O3/c1-35(2,3)47-34(45)44-27(21-42-13-12-36(23-42)10-6-11-36)16-25-9-8-24(15-32(25)44)20-43-22-31(40-41-43)28-17-26(37)18-30(29(28)19-38)39-33-7-4-5-14-46-33/h8-9,15-19,22,33,38-39H,4-7,10-14,20-21,23H2,1-3H3/b38-19+.
What are the key properties of tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate has a molecular weight of 702.70 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-azaspiro[3.4]octan-6-ylmethyl)-6-[[4-[5-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 176815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).