13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

C15H14N4O — CID 139793070

IUPAC13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESNCCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H14N4O/c16-4-3-9-1-2-11-10(7-9)8-12-13(11)18-15(20)14-17-5-6-19(12)14/h1-2,5-7H,3-4,8,16H2,(H,18,20)
InChIKeyPCKYLHFLGPQMGI-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds2

About 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one

13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (PubChem CID 139793070) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.

Molecular Properties

Compound Name13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
PubChem CID139793070
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
SMILESNCCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C15H14N4O/c16-4-3-9-1-2-11-10(7-9)8-12-13(11)18-15(20)14-17-5-6-19(12)14/h1-2,5-7H,3-4,8,16H2,(H,18,20)
InChIKeyPCKYLHFLGPQMGI-UHFFFAOYSA-N
XLogP1.10
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one 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 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The IUPAC name of 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one (CID 139793070) is 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one.
What is the SMILES notation for 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The canonical SMILES for 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is NCCc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
The InChIKey is PCKYLHFLGPQMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-4-3-9-1-2-11-10(7-9)8-12-13(11)18-15(20)14-17-5-6-19(12)14/h1-2,5-7H,3-4,8,16H2,(H,18,20).
What are the key properties of 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one?
13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one has a molecular weight of 266.30 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one is sourced from PubChem (CID 139793070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).