(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate

C22H37N3O2 — CID 166809411

IUPAC(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1C2CCc3nnn(C(C)CC)c3CCC21
InChIInChI=1S/C22H37N3O2/c1-5-8-9-16(7-3)22(26)27-14-19-17-10-12-20-21(13-11-18(17)19)25(24-23-20)15(4)6-2/h15-19H,5-14H2,1-4H3
InChIKeyZSWYBNPTKCEQEX-UHFFFAOYSA-N
MW375.56 g/mol
LogP4.75
Rot. Bonds9

About (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate

(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate (PubChem CID 166809411) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate.

Molecular Properties

Compound Name(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate
PubChem CID166809411
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1C2CCc3nnn(C(C)CC)c3CCC21
InChIInChI=1S/C22H37N3O2/c1-5-8-9-16(7-3)22(26)27-14-19-17-10-12-20-21(13-11-18(17)19)25(24-23-20)15(4)6-2/h15-19H,5-14H2,1-4H3
InChIKeyZSWYBNPTKCEQEX-UHFFFAOYSA-N
XLogP4.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate?
The IUPAC name of (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate (CID 166809411) is (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate.
What is the SMILES notation for (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate?
The canonical SMILES for (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC1C2CCc3nnn(C(C)CC)c3CCC21.
What is the InChIKey of (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate?
The InChIKey is ZSWYBNPTKCEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-5-8-9-16(7-3)22(26)27-14-19-17-10-12-20-21(13-11-18(17)19)25(24-23-20)15(4)6-2/h15-19H,5-14H2,1-4H3.
What are the key properties of (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate?
(12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate has a molecular weight of 375.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-ethylhexanoate is sourced from PubChem (CID 166809411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).