(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate

C22H31NO3 — CID 162997695

IUPAC(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate
SMILESC=C1CCC2CCC3=C(C(CC(C)=CC(OC(C)=O)C1)NC3=O)C2(C)C
InChIInChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)
InChIKeyXUQXKZLEWMASSE-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.23
Rot. Bonds1

About (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate

(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate (PubChem CID 162997695) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate.

Molecular Properties

Compound Name(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate
PubChem CID162997695
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate
SMILESC=C1CCC2CCC3=C(C(CC(C)=CC(OC(C)=O)C1)NC3=O)C2(C)C
InChIInChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25)
InChIKeyXUQXKZLEWMASSE-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate?
The IUPAC name of (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate (CID 162997695) is (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate.
What is the SMILES notation for (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate?
The canonical SMILES for (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate is C=C1CCC2CCC3=C(C(CC(C)=CC(OC(C)=O)C1)NC3=O)C2(C)C.
What is the InChIKey of (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate?
The InChIKey is XUQXKZLEWMASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25).
What are the key properties of (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate?
(3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate has a molecular weight of 357.49 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate is sourced from PubChem (CID 162997695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).