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

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

11-[4-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3829811) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 11-[4-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	3829811
Molecular Formula	C21H29N3O2
Molecular Weight	355.48 g/mol
Exact Mass	355.23
IUPAC Name	11-[4-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	CC1CCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)CC1
InChI	InChI=1S/C21H29N3O2/c1-16-7-10-23(11-8-16)20(25)6-3-9-22-13-17-12-18(15-22)19-4-2-5-21(26)24(19)14-17/h2-6,16-18H,7-15H2,1H3
InChIKey	IUVOGHFPAGHROC-UHFFFAOYSA-N
XLogP	2.08
TPSA	45.55 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	2.08
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-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3829811) is 11-[4-(4-methylpiperidin-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-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1CCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)CC1.

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

The InChIKey is IUVOGHFPAGHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16-7-10-23(11-8-16)20(25)6-3-9-22-13-17-12-18(15-22)19-4-2-5-21(26)24(19)14-17/h2-6,16-18H,7-15H2,1H3.

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

11-[4-(4-methylpiperidin-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 355.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-methylpiperidin-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 3829811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).