N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C11H15N3OSe — CID 116501006

IUPACN-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOCC(C)CNc1cccc2c1N=[Se]=N2
InChIInChI=1S/C11H15N3OSe/c1-8(7-15-2)6-12-9-4-3-5-10-11(9)14-16-13-10/h3-5,8,12H,6-7H2,1-2H3
InChIKeyHQNKXVMCSCCDFT-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.73
Rot. Bonds5

About N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 116501006) has the molecular formula C11H15N3OSe and a molecular weight of 284.22 g/mol. Its IUPAC name is N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound NameN-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID116501006
Molecular FormulaC11H15N3OSe
Molecular Weight284.22 g/mol
Exact Mass285.04
IUPAC NameN-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOCC(C)CNc1cccc2c1N=[Se]=N2
InChIInChI=1S/C11H15N3OSe/c1-8(7-15-2)6-12-9-4-3-5-10-11(9)14-16-13-10/h3-5,8,12H,6-7H2,1-2H3
InChIKeyHQNKXVMCSCCDFT-UHFFFAOYSA-N
XLogP2.73
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 116501006) is N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is COCC(C)CNc1cccc2c1N=[Se]=N2.
What is the InChIKey of N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is HQNKXVMCSCCDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OSe/c1-8(7-15-2)6-12-9-4-3-5-10-11(9)14-16-13-10/h3-5,8,12H,6-7H2,1-2H3.
What are the key properties of N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 284.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-methylpropyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 116501006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).