dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C51H54BBrCs2N8O7 — CID 159183104

About dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159183104) has the molecular formula C51H54BBrCs2N8O7 and a molecular weight of 1247.57 g/mol. Its IUPAC name is dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159183104
• Molecular Formula: C51H54BBrCs2N8O7
• Molecular Weight: 1247.57 g/mol
• Exact Mass: 1246.15
• IUPAC Name: dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CC1(C)OB(c2ccccn2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)nc1
• InChI: InChI=1S/C22H20N4O.C17H16BrN3O.C11H16BNO2.CH2O3.2Cs.H/c1-2-7-23-20(3-1)16-4-5-18-15-25-22(19(18)13-16)17-6-8-24-21(14-17)26-9-11-27-12-10-26;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;1-10(2)11(3,4)15-12(14-10)9-7-5-6-8-13-9;2-1-4-3;;;/h1-8,13-14H,9-12,15H2;1-4,9-10H,5-8,11H2;5-8H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: VEMVEZADHOCZPV-UHFFFAOYSA-M
• XLogP: 0.30
• TPSA: 169.04 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.57
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159183104) is dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.CC1(C)OB(c2ccccn2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)nc1.

What is the InChIKey of dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is VEMVEZADHOCZPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N4O.C17H16BrN3O.C11H16BNO2.CH2O3.2Cs.H/c1-2-7-23-20(3-1)16-4-5-18-15-25-22(19(18)13-16)17-6-8-24-21(14-17)26-9-11-27-12-10-26;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;1-10(2)11(3,4)15-12(14-10)9-7-5-6-8-13-9;2-1-4-3;;;/h1-8,13-14H,9-12,15H2;1-4,9-10H,5-8,11H2;5-8H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1247.57 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;4-[4-(6-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;oxido formate;4-[4-(6-pyridin-2-yl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159183104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).