2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide

C31H41N7O — CID 145371825

About 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide

2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide (PubChem CID 145371825) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide
• PubChem CID: 145371825
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide
• SMILES: CNC(=O)CN(CCC(c1ccccc1)c1cc(N)nc(NN)c1N)C12CCC(c3ccccc3)(CC1)CC2
• InChI: InChI=1S/C31H41N7O/c1-35-27(39)21-38(31-16-13-30(14-17-31,15-18-31)23-10-6-3-7-11-23)19-12-24(22-8-4-2-5-9-22)25-20-26(32)36-29(37-34)28(25)33/h2-11,20,24H,12-19,21,33-34H2,1H3,(H,35,39)(H3,32,36,37)
• InChIKey: RFVXQFVCVWRDDH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 135.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide?

The IUPAC name of 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide (CID 145371825) is 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide.

What is the SMILES notation for 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide?

The canonical SMILES for 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide is CNC(=O)CN(CCC(c1ccccc1)c1cc(N)nc(NN)c1N)C12CCC(c3ccccc3)(CC1)CC2.

What is the InChIKey of 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide?

The InChIKey is RFVXQFVCVWRDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-35-27(39)21-38(31-16-13-30(14-17-31,15-18-31)23-10-6-3-7-11-23)19-12-24(22-8-4-2-5-9-22)25-20-26(32)36-29(37-34)28(25)33/h2-11,20,24H,12-19,21,33-34H2,1H3,(H,35,39)(H3,32,36,37).

What are the key properties of 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide?

2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide has a molecular weight of 527.72 g/mol, XLogP of 4.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-N-methylacetamide is sourced from PubChem (CID 145371825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).