4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)

C63H58BrN9O3 — CID 157153989

About 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)

4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) (PubChem CID 157153989) has the molecular formula C63H58BrN9O3 and a molecular weight of 1069.12 g/mol. Its IUPAC name is 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine).

Molecular Properties

• Compound Name: 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)
• PubChem CID: 157153989
• Molecular Formula: C63H58BrN9O3
• Molecular Weight: 1069.12 g/mol
• Exact Mass: 1067.38
• IUPAC Name: 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)
• SMILES: Brc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1
• InChI: InChI=1S/2C23H21N3O.C17H16BrN3O/c2*1-2-4-17(5-3-1)18-6-7-21-20(14-18)16-25-23(21)19-8-9-24-22(15-19)26-10-12-27-13-11-26;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21/h2*1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2
• InChIKey: ALPBICCXHJCYPH-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 113.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.12
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The IUPAC name of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) (CID 157153989) is 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine).

What is the SMILES notation for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The canonical SMILES for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) is Brc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1.c1ccc(-c2ccc3c(c2)CN=C3c2ccnc(N3CCOCC3)c2)cc1.

What is the InChIKey of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The InChIKey is ALPBICCXHJCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O.C17H16BrN3O/c2*1-2-4-17(5-3-1)18-6-7-21-20(14-18)16-25-23(21)19-8-9-24-22(15-19)26-10-12-27-13-11-26;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21/h2*1-9,14-15H,10-13,16H2;1-4,9-10H,5-8,11H2.

What are the key properties of 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) has a molecular weight of 1069.12 g/mol, XLogP of 10.90, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;bis(4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) is sourced from PubChem (CID 157153989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).