3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate

C45H42N6O6 — CID 158893609

About 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate

3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate (PubChem CID 158893609) has the molecular formula C45H42N6O6 and a molecular weight of 762.87 g/mol. Its IUPAC name is 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate.

Molecular Properties

• Compound Name: 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate
• PubChem CID: 158893609
• Molecular Formula: C45H42N6O6
• Molecular Weight: 762.87 g/mol
• Exact Mass: 762.32
• IUPAC Name: 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate
• SMILES: COc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O.Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C26H23N3O3.C19H19N3O3/c1-17-13-20(8-10-24(17)32-26(31)18-5-3-2-4-6-18)23(15-27)25(30)29-22-9-7-21-16-28-12-11-19(21)14-22;1-25-18-9-13(3-5-17(18)23)16(10-20)19(24)22-15-4-2-14-11-21-7-6-12(14)8-15/h2-14,16,23H,15,27H2,1H3,(H,29,30);2-9,11,16,23H,10,20H2,1H3,(H,22,24)
• InChIKey: JEOAKABFHQWWDL-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 191.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.87
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate?

The IUPAC name of 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate (CID 158893609) is 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate.

What is the SMILES notation for 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate?

The canonical SMILES for 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate is COc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O.Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate?

The InChIKey is JEOAKABFHQWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3.C19H19N3O3/c1-17-13-20(8-10-24(17)32-26(31)18-5-3-2-4-6-18)23(15-27)25(30)29-22-9-7-21-16-28-12-11-19(21)14-22;1-25-18-9-13(3-5-17(18)23)16(10-20)19(24)22-15-4-2-14-11-21-7-6-12(14)8-15/h2-14,16,23H,15,27H2,1H3,(H,29,30);2-9,11,16,23H,10,20H2,1H3,(H,22,24).

What are the key properties of 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate?

3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate has a molecular weight of 762.87 g/mol, XLogP of 7.07, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide;[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methylphenyl] benzoate is sourced from PubChem (CID 158893609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).