(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate

C14H21N3O2 — CID 142348732

IUPAC(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
SMILESCCn1nnc2c1CCC1C(CC2)C1COC(C)=O
InChIInChI=1S/C14H21N3O2/c1-3-17-14-7-5-11-10(4-6-13(14)15-16-17)12(11)8-19-9(2)18/h10-12H,3-8H2,1-2H3
InChIKeyXNHVNHPIXNNRBB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.60
Rot. Bonds3

About (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate

(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate (PubChem CID 142348732) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate.

Molecular Properties

Compound Name(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
PubChem CID142348732
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
SMILESCCn1nnc2c1CCC1C(CC2)C1COC(C)=O
InChIInChI=1S/C14H21N3O2/c1-3-17-14-7-5-11-10(4-6-13(14)15-16-17)12(11)8-19-9(2)18/h10-12H,3-8H2,1-2H3
InChIKeyXNHVNHPIXNNRBB-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate?
The IUPAC name of (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate (CID 142348732) is (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate.
What is the SMILES notation for (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate?
The canonical SMILES for (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate is CCn1nnc2c1CCC1C(CC2)C1COC(C)=O.
What is the InChIKey of (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate?
The InChIKey is XNHVNHPIXNNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-17-14-7-5-11-10(4-6-13(14)15-16-17)12(11)8-19-9(2)18/h10-12H,3-8H2,1-2H3.
What are the key properties of (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate?
(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate has a molecular weight of 263.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate is sourced from PubChem (CID 142348732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).