3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

C27H26BrN3O2 — CID 1054111

About 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 1054111) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 1054111
• Molecular Formula: C27H26BrN3O2
• Molecular Weight: 504.43 g/mol
• Exact Mass: 503.12
• IUPAC Name: 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)c1cccc(Br)c1
• InChI: InChI=1S/C27H26BrN3O2/c28-22-9-5-8-20(16-22)26(32)29-23-10-11-25(24(17-23)27(33)30-13-3-4-14-30)31-15-12-19-6-1-2-7-21(19)18-31/h1-2,5-11,16-17H,3-4,12-15,18H2,(H,29,32)
• InChIKey: SZDRCLZPWBQUJQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 1054111) is 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The InChIKey is SZDRCLZPWBQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c28-22-9-5-8-20(16-22)26(32)29-23-10-11-25(24(17-23)27(33)30-13-3-4-14-30)31-15-12-19-6-1-2-7-21(19)18-31/h1-2,5-11,16-17H,3-4,12-15,18H2,(H,29,32).

What are the key properties of 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 504.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 1054111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).