N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

C17H21N5 — CID 127033451

IUPACN-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESc1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1
InChIInChI=1S/C17H21N5/c1-2-4-8-13(9-5-3-1)20-17-16-15(18-12-19-17)14-10-6-7-11-22(14)21-16/h6-7,10-13H,1-5,8-9H2,(H,18,19,20)
InChIKeyIFMLONFXPGBHMS-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.80
Rot. Bonds2

About N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (PubChem CID 127033451) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
PubChem CID127033451
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC NameN-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESc1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1
InChIInChI=1S/C17H21N5/c1-2-4-8-13(9-5-3-1)20-17-16-15(18-12-19-17)14-10-6-7-11-22(14)21-16/h6-7,10-13H,1-5,8-9H2,(H,18,19,20)
InChIKeyIFMLONFXPGBHMS-UHFFFAOYSA-N
XLogP3.80
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The IUPAC name of N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (CID 127033451) is N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.
What is the SMILES notation for N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The canonical SMILES for N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is c1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1.
What is the InChIKey of N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The InChIKey is IFMLONFXPGBHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-2-4-8-13(9-5-3-1)20-17-16-15(18-12-19-17)14-10-6-7-11-22(14)21-16/h6-7,10-13H,1-5,8-9H2,(H,18,19,20).
What are the key properties of N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine has a molecular weight of 295.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is sourced from PubChem (CID 127033451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).