ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate

About ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate

ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate (PubChem CID 5233283) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name	ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate
PubChem CID	5233283
Molecular Formula	C23H31N3O4
Molecular Weight	413.52 g/mol
Exact Mass	413.23
IUPAC Name	ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate
SMILES	CCOC(=O)C1CCCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1
InChI	InChI=1S/C23H31N3O4/c1-2-30-23(29)18-6-4-11-25(16-18)21(27)9-5-10-24-13-17-12-19(15-24)20-7-3-8-22(28)26(20)14-17/h3,5,7-9,17-19H,2,4,6,10-16H2,1H3
InChIKey	YDEMOSGBJCXQTJ-UHFFFAOYSA-N
XLogP	1.63
TPSA	71.85 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate (CID 5233283) is ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C=CCN2CC3CC(C2)c2cccc(=O)n2C3)C1.

What is the InChIKey of ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate?

The InChIKey is YDEMOSGBJCXQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-2-30-23(29)18-6-4-11-25(16-18)21(27)9-5-10-24-13-17-12-19(15-24)20-7-3-8-22(28)26(20)14-17/h3,5,7-9,17-19H,2,4,6,10-16H2,1H3.

What are the key properties of ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate?

ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 5233283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).