N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide

C31H34N4O3 — CID 5030424

About N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide

N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide (PubChem CID 5030424) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide
• PubChem CID: 5030424
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide
• SMILES: CC1(C)CC2CC(C)(CN2Cn2c(O)c(/N=N/C(=O)COc3ccc4ccccc4c3)c3ccccc32)C1
• InChI: InChI=1S/C31H34N4O3/c1-30(2)15-23-16-31(3,18-30)19-34(23)20-35-26-11-7-6-10-25(26)28(29(35)37)33-32-27(36)17-38-24-13-12-21-8-4-5-9-22(21)14-24/h4-14,23,37H,15-20H2,1-3H3/b33-32+
• InChIKey: WTBOQXQPIZOCOX-ULIFNZDWSA-N
• XLogP: 7.05
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?

The IUPAC name of N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide (CID 5030424) is N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide.

What is the SMILES notation for N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?

The canonical SMILES for N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide is CC1(C)CC2CC(C)(CN2Cn2c(O)c(/N=N/C(=O)COc3ccc4ccccc4c3)c3ccccc32)C1.

What is the InChIKey of N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?

The InChIKey is WTBOQXQPIZOCOX-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-30(2)15-23-16-31(3,18-30)19-34(23)20-35-26-11-7-6-10-25(26)28(29(35)37)33-32-27(36)17-38-24-13-12-21-8-4-5-9-22(21)14-24/h4-14,23,37H,15-20H2,1-3H3/b33-32+.

What are the key properties of N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?

N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide has a molecular weight of 510.64 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 5030424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).