4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine

C32H38BBrN4O4 — CID 158913833

About 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine

4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine (PubChem CID 158913833) has the molecular formula C32H38BBrN4O4 and a molecular weight of 633.40 g/mol. Its IUPAC name is 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
• PubChem CID: 158913833
• Molecular Formula: C32H38BBrN4O4
• Molecular Weight: 633.40 g/mol
• Exact Mass: 632.22
• IUPAC Name: 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
• SMILES: Brc1cccc2cc(N3CCOCC3)ncc12.CC1(C)OB(c2cccc3cc(N4CCOCC4)ncc23)OC1(C)C
• InChI: InChI=1S/C19H25BN2O3.C13H13BrN2O/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-14-12-17(21-13-15(14)16)22-8-10-23-11-9-22;14-12-3-1-2-10-8-13(15-9-11(10)12)16-4-6-17-7-5-16/h5-7,12-13H,8-11H2,1-4H3;1-3,8-9H,4-7H2
• InChIKey: JGZFDUPBIANEED-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?

The IUPAC name of 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine (CID 158913833) is 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine.

What is the SMILES notation for 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?

The canonical SMILES for 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine is Brc1cccc2cc(N3CCOCC3)ncc12.CC1(C)OB(c2cccc3cc(N4CCOCC4)ncc23)OC1(C)C.

What is the InChIKey of 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?

The InChIKey is JGZFDUPBIANEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3.C13H13BrN2O/c1-18(2)19(3,4)25-20(24-18)16-7-5-6-14-12-17(21-13-15(14)16)22-8-10-23-11-9-22;14-12-3-1-2-10-8-13(15-9-11(10)12)16-4-6-17-7-5-16/h5-7,12-13H,8-11H2,1-4H3;1-3,8-9H,4-7H2.

What are the key properties of 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine?

4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine has a molecular weight of 633.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine is sourced from PubChem (CID 158913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).