(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C15H21N3 — CID 21302497

IUPAC(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12
InChIInChI=1S/C15H21N3/c1-2-17-8-9-18-13-6-7-16-10-12(13)11-4-3-5-14(17)15(11)18/h3-5,12-13,16H,2,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyVZFZQNJKDXPQJK-STQMWFEESA-N
MW243.35 g/mol
LogP1.79
Rot. Bonds1

About (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 21302497) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID21302497
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12
InChIInChI=1S/C15H21N3/c1-2-17-8-9-18-13-6-7-16-10-12(13)11-4-3-5-14(17)15(11)18/h3-5,12-13,16H,2,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyVZFZQNJKDXPQJK-STQMWFEESA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 21302497) is (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CCN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12.
What is the InChIKey of (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is VZFZQNJKDXPQJK-STQMWFEESA-N. The full InChI is InChI=1S/C15H21N3/c1-2-17-8-9-18-13-6-7-16-10-12(13)11-4-3-5-14(17)15(11)18/h3-5,12-13,16H,2,6-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 243.35 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 21302497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).