2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol

C13H12N4OSe — CID 79151022

IUPAC2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(CNc2cccc3c2N=[Se]=N3)n1
InChIInChI=1S/C13H12N4OSe/c1-8-5-6-12(18)11(15-8)7-14-9-3-2-4-10-13(9)17-19-16-10/h2-6,14,18H,7H2,1H3
InChIKeyRDIITVMWFUMVGY-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.06
Rot. Bonds3

About 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol

2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol (PubChem CID 79151022) has the molecular formula C13H12N4OSe and a molecular weight of 319.23 g/mol. Its IUPAC name is 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol
PubChem CID79151022
Molecular FormulaC13H12N4OSe
Molecular Weight319.23 g/mol
Exact Mass320.02
IUPAC Name2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(CNc2cccc3c2N=[Se]=N3)n1
InChIInChI=1S/C13H12N4OSe/c1-8-5-6-12(18)11(15-8)7-14-9-3-2-4-10-13(9)17-19-16-10/h2-6,14,18H,7H2,1H3
InChIKeyRDIITVMWFUMVGY-UHFFFAOYSA-N
XLogP3.06
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol (CID 79151022) is 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(CNc2cccc3c2N=[Se]=N3)n1.
What is the InChIKey of 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol?
The InChIKey is RDIITVMWFUMVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OSe/c1-8-5-6-12(18)11(15-8)7-14-9-3-2-4-10-13(9)17-19-16-10/h2-6,14,18H,7H2,1H3.
What are the key properties of 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol?
2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol has a molecular weight of 319.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 79151022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).