2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride

About 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride

2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride (PubChem CID 171157745) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride.

Molecular Properties

Compound Name	2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride
PubChem CID	171157745
Molecular Formula	C18H23ClN2O3
Molecular Weight	350.85 g/mol
Exact Mass	350.14
IUPAC Name	2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride
SMILES	C#CC(C)(C)OC(=O)CN1CC2CC(C1)c1cccc(=O)n1C2.Cl
InChI	InChI=1S/C18H22N2O3.ClH/c1-4-18(2,3)23-17(22)12-19-9-13-8-14(11-19)15-6-5-7-16(21)20(15)10-13;/h1,5-7,13-14H,8-12H2,2-3H3;1H
InChIKey	QFKRFLNNGGWTMD-UHFFFAOYSA-N
XLogP	1.64
TPSA	51.54 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.85
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride?

The IUPAC name of 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride (CID 171157745) is 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride.

What is the SMILES notation for 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride?

The canonical SMILES for 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride is C#CC(C)(C)OC(=O)CN1CC2CC(C1)c1cccc(=O)n1C2.Cl.

What is the InChIKey of 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride?

The InChIKey is QFKRFLNNGGWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.ClH/c1-4-18(2,3)23-17(22)12-19-9-13-8-14(11-19)15-6-5-7-16(21)20(15)10-13;/h1,5-7,13-14H,8-12H2,2-3H3;1H.

What are the key properties of 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride?

2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbut-3-yn-2-yl 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetate;hydrochloride is sourced from PubChem (CID 171157745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).