[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate

C31H35N9OSe — CID 176815631

IUPAC[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc([Se]C#N)cc1-c1cn(Cc2cn3cc(CN4CCC5(CCC5)C4)ccc3n2)nn1
InChIInChI=1S/C31H35N9OSe/c32-14-26-25(12-24(42-21-33)13-27(26)35-30-4-1-2-11-41-30)28-19-40(37-36-28)18-23-17-39-16-22(5-6-29(39)34-23)15-38-10-9-31(20-38)7-3-8-31/h5-6,12-14,16-17,19,30,32,35H,1-4,7-11,15,18,20H2/b32-14+
InChIKeyOOGSQGIVNVFSGF-HIWRWHBISA-N
MW628.64 g/mol
LogP3.76
Rot. Bonds9

About [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate

[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate (PubChem CID 176815631) has the molecular formula C31H35N9OSe and a molecular weight of 628.64 g/mol. Its IUPAC name is [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate.

Molecular Properties

Compound Name[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate
PubChem CID176815631
Molecular FormulaC31H35N9OSe
Molecular Weight628.64 g/mol
Exact Mass629.21
IUPAC Name[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc([Se]C#N)cc1-c1cn(Cc2cn3cc(CN4CCC5(CCC5)C4)ccc3n2)nn1
InChIInChI=1S/C31H35N9OSe/c32-14-26-25(12-24(42-21-33)13-27(26)35-30-4-1-2-11-41-30)28-19-40(37-36-28)18-23-17-39-16-22(5-6-29(39)34-23)15-38-10-9-31(20-38)7-3-8-31/h5-6,12-14,16-17,19,30,32,35H,1-4,7-11,15,18,20H2/b32-14+
InChIKeyOOGSQGIVNVFSGF-HIWRWHBISA-N
XLogP3.76
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate?
The IUPAC name of [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate (CID 176815631) is [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate.
What is the SMILES notation for [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate?
The canonical SMILES for [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate is [H]/N=C/c1c(NC2CCCCO2)cc([Se]C#N)cc1-c1cn(Cc2cn3cc(CN4CCC5(CCC5)C4)ccc3n2)nn1.
What is the InChIKey of [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate?
The InChIKey is OOGSQGIVNVFSGF-HIWRWHBISA-N. The full InChI is InChI=1S/C31H35N9OSe/c32-14-26-25(12-24(42-21-33)13-27(26)35-30-4-1-2-11-41-30)28-19-40(37-36-28)18-23-17-39-16-22(5-6-29(39)34-23)15-38-10-9-31(20-38)7-3-8-31/h5-6,12-14,16-17,19,30,32,35H,1-4,7-11,15,18,20H2/b32-14+.
What are the key properties of [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate?
[3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate has a molecular weight of 628.64 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[6-(6-azaspiro[3.4]octan-6-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl] selenocyanate is sourced from PubChem (CID 176815631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).