N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide

C28H33BrN4O4 — CID 136830724

About N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide

N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide (PubChem CID 136830724) has the molecular formula C28H33BrN4O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide
• PubChem CID: 136830724
• Molecular Formula: C28H33BrN4O4
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)/N=N/c2c(O)n(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c3ccc(Br)cc23)cc1OC
• InChI: InChI=1S/C28H33BrN4O4/c1-27(2)12-19-13-28(3,14-27)15-32(19)16-33-21-8-7-18(29)11-20(21)24(26(33)35)30-31-25(34)17-6-9-22(36-4)23(10-17)37-5/h6-11,19,35H,12-16H2,1-5H3/b31-30+/t19-,28+/m1/s1
• InChIKey: AMRWYKDSUVMIBJ-JNEDNBQVSA-N
• XLogP: 6.91
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide (CID 136830724) is N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide?

The canonical SMILES for N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide is COc1ccc(C(=O)/N=N/c2c(O)n(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c3ccc(Br)cc23)cc1OC.

What is the InChIKey of N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide?

The InChIKey is AMRWYKDSUVMIBJ-JNEDNBQVSA-N. The full InChI is InChI=1S/C28H33BrN4O4/c1-27(2)12-19-13-28(3,14-27)15-32(19)16-33-21-8-7-18(29)11-20(21)24(26(33)35)30-31-25(34)17-6-9-22(36-4)23(10-17)37-5/h6-11,19,35H,12-16H2,1-5H3/b31-30+/t19-,28+/m1/s1.

What are the key properties of N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide?

N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide has a molecular weight of 569.50 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-3,4-dimethoxybenzamide is sourced from PubChem (CID 136830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).