7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane

C21H31BrN6S — CID 177199134

IUPAC7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
SMILESCC.CC.CCSc1nc(N2CC3CCC(C2)N3)c2c(cc(Br)n3nccc23)n1
InChIInChI=1S/C17H19BrN6S.2C2H6/c1-2-25-17-21-12-7-14(18)24-13(5-6-19-24)15(12)16(22-17)23-8-10-3-4-11(9-23)20-10;2*1-2/h5-7,10-11,20H,2-4,8-9H2,1H3;2*1-2H3
InChIKeyAIMKYYLQKLJJQS-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.14
Rot. Bonds3

About 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane

7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane (PubChem CID 177199134) has the molecular formula C21H31BrN6S and a molecular weight of 479.49 g/mol. Its IUPAC name is 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane.

Molecular Properties

Compound Name7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
PubChem CID177199134
Molecular FormulaC21H31BrN6S
Molecular Weight479.49 g/mol
Exact Mass478.15
IUPAC Name7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
SMILESCC.CC.CCSc1nc(N2CC3CCC(C2)N3)c2c(cc(Br)n3nccc23)n1
InChIInChI=1S/C17H19BrN6S.2C2H6/c1-2-25-17-21-12-7-14(18)24-13(5-6-19-24)15(12)16(22-17)23-8-10-3-4-11(9-23)20-10;2*1-2/h5-7,10-11,20H,2-4,8-9H2,1H3;2*1-2H3
InChIKeyAIMKYYLQKLJJQS-UHFFFAOYSA-N
XLogP5.14
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The IUPAC name of 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane (CID 177199134) is 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane.
What is the SMILES notation for 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The canonical SMILES for 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane is CC.CC.CCSc1nc(N2CC3CCC(C2)N3)c2c(cc(Br)n3nccc23)n1.
What is the InChIKey of 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
The InChIKey is AIMKYYLQKLJJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6S.2C2H6/c1-2-25-17-21-12-7-14(18)24-13(5-6-19-24)15(12)16(22-17)23-8-10-3-4-11(9-23)20-10;2*1-2/h5-7,10-11,20H,2-4,8-9H2,1H3;2*1-2H3.
What are the key properties of 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane?
7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane has a molecular weight of 479.49 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane is sourced from PubChem (CID 177199134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).