tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate

C27H37N3O7 — CID 168941360

About tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 168941360) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 168941360
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
• SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H37N3O7/c1-27(2,3)37-26(33)29-14-12-28(13-15-29)16-17-36-25-21(34-4)18-20(19-22(25)35-5)9-10-24(32)30-11-7-6-8-23(30)31/h6,8-10,18-19H,7,11-17H2,1-5H3/b10-9+
• InChIKey: YOFPEOXPOUETCY-MDZDMXLPSA-N
• XLogP: 2.96
• TPSA: 97.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 168941360) is tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate is COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate?

The InChIKey is YOFPEOXPOUETCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-27(2,3)37-26(33)29-14-12-28(13-15-29)16-17-36-25-21(34-4)18-20(19-22(25)35-5)9-10-24(32)30-11-7-6-8-23(30)31/h6,8-10,18-19H,7,11-17H2,1-5H3/b10-9+.

What are the key properties of tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168941360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).