tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane

C85H82Cl4N6O9 — CID 159740251

About tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane

tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane (PubChem CID 159740251) has the molecular formula C85H82Cl4N6O9 and a molecular weight of 1473.44 g/mol. Its IUPAC name is tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane.

Molecular Properties

• Compound Name: tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
• PubChem CID: 159740251
• Molecular Formula: C85H82Cl4N6O9
• Molecular Weight: 1473.44 g/mol
• Exact Mass: 1470.49
• IUPAC Name: tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
• SMILES: CC.ClCCl.ClCCl.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
• InChI: InChI=1S/3C27H24N2O3.C2H6.2CH2Cl2/c3*28-16-25(26(30)15-20-8-11-24-17-29-13-12-23(24)14-20)21-9-6-19(7-10-21)18-32-27(31)22-4-2-1-3-5-22;1-2;2*2-1-3/h3*1-14,17,25H,15-16,18,28H2;1-2H3;2*1H2/t3*25-;;;/m111.../s1
• InChIKey: NCJCBDVYWMFWIJ-ROYQWACTSA-N
• XLogP: 17.21
• TPSA: 246.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.44
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?

The IUPAC name of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane (CID 159740251) is tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane.

What is the SMILES notation for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?

The canonical SMILES for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane is CC.ClCCl.ClCCl.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.

What is the InChIKey of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?

The InChIKey is NCJCBDVYWMFWIJ-ROYQWACTSA-N. The full InChI is InChI=1S/3C27H24N2O3.C2H6.2CH2Cl2/c3*28-16-25(26(30)15-20-8-11-24-17-29-13-12-23(24)14-20)21-9-6-19(7-10-21)18-32-27(31)22-4-2-1-3-5-22;1-2;2*2-1-3/h3*1-14,17,25H,15-16,18,28H2;1-2H3;2*1H2/t3*25-;;;/m111.../s1.

What are the key properties of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?

tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane has a molecular weight of 1473.44 g/mol, XLogP of 17.21, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane is sourced from PubChem (CID 159740251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).