4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide

C31H37N5O2 — CID 123291567

About 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide

4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide (PubChem CID 123291567) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
• PubChem CID: 123291567
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
• SMILES: [H]/N=C(/c1ccc(N2C3CCC2CC(O)C3)cc1)c1cc(C(=O)NC(CC(C)C)c2ccccn2)ccc1N
• InChI: InChI=1S/C31H37N5O2/c1-19(2)15-29(28-5-3-4-14-34-28)35-31(38)21-8-13-27(32)26(16-21)30(33)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,33,37H,11-12,15,17-18,32H2,1-2H3,(H,35,38)/b33-30-
• InChIKey: UUCJKOXUMWMEBJ-MEIHLTSWSA-N
• XLogP: 5.09
• TPSA: 115.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide?

The IUPAC name of 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide (CID 123291567) is 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide.

What is the SMILES notation for 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide?

The canonical SMILES for 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide is [H]/N=C(/c1ccc(N2C3CCC2CC(O)C3)cc1)c1cc(C(=O)NC(CC(C)C)c2ccccn2)ccc1N.

What is the InChIKey of 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide?

The InChIKey is UUCJKOXUMWMEBJ-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-19(2)15-29(28-5-3-4-14-34-28)35-31(38)21-8-13-27(32)26(16-21)30(33)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,33,37H,11-12,15,17-18,32H2,1-2H3,(H,35,38)/b33-30-.

What are the key properties of 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide?

4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide is sourced from PubChem (CID 123291567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).