3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide

C66H62N6O — CID 145371694

About 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide (PubChem CID 145371694) has the molecular formula C66H62N6O and a molecular weight of 955.26 g/mol. Its IUPAC name is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
• PubChem CID: 145371694
• Molecular Formula: C66H62N6O
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.50
• IUPAC Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide
• SMILES: Nc1c(C(CC(=O)NC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C66H62N6O/c67-61-58(57(49-25-9-1-10-26-49)48-60(73)71-64-44-41-63(42-45-64,43-46-64)50-27-11-2-12-28-50)47-59(70-65(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)69-62(61)72(68)66(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,57H,41-46,48,67-68H2,(H,69,70)(H,71,73)
• InChIKey: OYVGDDRQOMZVJZ-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 109.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?

The IUPAC name of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide (CID 145371694) is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide.

What is the SMILES notation for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?

The canonical SMILES for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide is Nc1c(C(CC(=O)NC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?

The InChIKey is OYVGDDRQOMZVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62N6O/c67-61-58(57(49-25-9-1-10-26-49)48-60(73)71-64-44-41-63(42-45-64,43-46-64)50-27-11-2-12-28-50)47-59(70-65(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)69-62(61)72(68)66(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,57H,41-46,48,67-68H2,(H,69,70)(H,71,73).

What are the key properties of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide?

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide has a molecular weight of 955.26 g/mol, XLogP of 13.42, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenyl-N-(4-phenyl-1-bicyclo[2.2.2]octanyl)propanamide is sourced from PubChem (CID 145371694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).