tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate

C28H34BBrN4O5 — CID 70660361

About tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate

tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate (PubChem CID 70660361) has the molecular formula C28H34BBrN4O5 and a molecular weight of 597.32 g/mol. Its IUPAC name is tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate.

Molecular Properties

• Compound Name: tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate
• PubChem CID: 70660361
• Molecular Formula: C28H34BBrN4O5
• Molecular Weight: 597.32 g/mol
• Exact Mass: 596.18
• IUPAC Name: tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate
• SMILES: CC(C)(C)OC(=O)B(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3ncc(Br)cc32)CC1
• InChI: InChI=1S/C28H34BBrN4O5/c1-28(2,3)39-27(36)29(16-21-15-24-25(18-31-21)38-13-12-37-24)19-6-8-33(9-7-19)10-11-34-23-14-20(30)17-32-22(23)4-5-26(34)35/h4-5,14-15,17-19H,6-13,16H2,1-3H3
• InChIKey: LBYVGTBFDITAJW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.32
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate?

The IUPAC name of tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate (CID 70660361) is tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate.

What is the SMILES notation for tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate?

The canonical SMILES for tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate is CC(C)(C)OC(=O)B(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3ncc(Br)cc32)CC1.

What is the InChIKey of tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate?

The InChIKey is LBYVGTBFDITAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BBrN4O5/c1-28(2,3)39-27(36)29(16-21-15-24-25(18-31-21)38-13-12-37-24)19-6-8-33(9-7-19)10-11-34-23-14-20(30)17-32-22(23)4-5-26(34)35/h4-5,14-15,17-19H,6-13,16H2,1-3H3.

What are the key properties of tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate?

tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate has a molecular weight of 597.32 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[1-[2-(7-bromo-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)boranyl]formate is sourced from PubChem (CID 70660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).