11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3578605) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	3578605
Molecular Formula	C22H31N3O2
Molecular Weight	369.51 g/mol
Exact Mass	369.24
IUPAC Name	11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	CC1CC(C)CN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1
InChI	InChI=1S/C22H31N3O2/c1-16-9-17(2)12-24(11-16)21(26)7-4-8-23-13-18-10-19(15-23)20-5-3-6-22(27)25(20)14-18/h3-7,16-19H,8-15H2,1-2H3
InChIKey	XXEFJKJCYUIZKN-UHFFFAOYSA-N
XLogP	2.33
TPSA	45.55 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3578605) is 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1CC(C)CN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1.

What is the InChIKey of 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is XXEFJKJCYUIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-9-17(2)12-24(11-16)21(26)7-4-8-23-13-18-10-19(15-23)20-5-3-6-22(27)25(20)14-18/h3-7,16-19H,8-15H2,1-2H3.

What are the key properties of 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 369.51 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3578605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).