(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione

C16H19NO2 — CID 134961778

IUPAC(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
SMILESC#CCN1C(=O)[C@H]2CCCC=C3C(=O)CC[C@@H]1[C@]32C
InChIInChI=1S/C16H19NO2/c1-3-10-17-14-9-8-13(18)11-6-4-5-7-12(15(17)19)16(11,14)2/h1,6,12,14H,4-5,7-10H2,2H3/t12-,14-,16-/m1/s1
InChIKeyLYDYHUJNIDYVDJ-XNRPHZJLSA-N
MW257.33 g/mol
LogP1.93
Rot. Bonds1

About (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione

(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione (PubChem CID 134961778) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione.

Molecular Properties

Compound Name(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
PubChem CID134961778
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
SMILESC#CCN1C(=O)[C@H]2CCCC=C3C(=O)CC[C@@H]1[C@]32C
InChIInChI=1S/C16H19NO2/c1-3-10-17-14-9-8-13(18)11-6-4-5-7-12(15(17)19)16(11,14)2/h1,6,12,14H,4-5,7-10H2,2H3/t12-,14-,16-/m1/s1
InChIKeyLYDYHUJNIDYVDJ-XNRPHZJLSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1R,4S,13R)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione;(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
CID 168333405
(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one
CID 132571992
(1S,4R,13S)-9-hydroxy-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
CID 168333404
(1R,4S,13R)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
CID 168333406

Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The IUPAC name of (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione (CID 134961778) is (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione.
What is the SMILES notation for (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The canonical SMILES for (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione is C#CCN1C(=O)[C@H]2CCCC=C3C(=O)CC[C@@H]1[C@]32C.
What is the InChIKey of (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
The InChIKey is LYDYHUJNIDYVDJ-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-10-17-14-9-8-13(18)11-6-4-5-7-12(15(17)19)16(11,14)2/h1,6,12,14H,4-5,7-10H2,2H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione?
(1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione has a molecular weight of 257.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S)-13-methyl-3-prop-2-ynyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione is sourced from PubChem (CID 134961778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).