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

C16H19N5 — CID 127033450

IUPACN-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESc1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1
InChIInChI=1S/C16H19N5/c1-2-4-8-12(7-3-1)19-16-15-14(17-11-18-16)13-9-5-6-10-21(13)20-15/h5-6,9-12H,1-4,7-8H2,(H,17,18,19)
InChIKeyJOBBNADSLAYKJJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.41
Rot. Bonds2

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

N-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (PubChem CID 127033450) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
PubChem CID127033450
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC NameN-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESc1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1
InChIInChI=1S/C16H19N5/c1-2-4-8-12(7-3-1)19-16-15-14(17-11-18-16)13-9-5-6-10-21(13)20-15/h5-6,9-12H,1-4,7-8H2,(H,17,18,19)
InChIKeyJOBBNADSLAYKJJ-UHFFFAOYSA-N
XLogP3.41
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-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-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (CID 127033450) is N-cycloheptyl-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-cycloheptyl-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-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is c1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1.
What is the InChIKey of N-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The InChIKey is JOBBNADSLAYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-4-8-12(7-3-1)19-16-15-14(17-11-18-16)13-9-5-6-10-21(13)20-15/h5-6,9-12H,1-4,7-8H2,(H,17,18,19).
What are the key properties of N-cycloheptyl-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
N-cycloheptyl-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 281.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-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 127033450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).