N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide

C37H41N5O3 — CID 10282272

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide (PubChem CID 10282272) has the molecular formula C37H41N5O3 and a molecular weight of 603.77 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide
• PubChem CID: 10282272
• Molecular Formula: C37H41N5O3
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.32
• IUPAC Name: N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide
• SMILES: CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C37H41N5O3/c1-37(2,3)28-15-17-29(18-16-28)42-30(23-33(41-42)32-22-26-9-7-8-10-27(26)24-39-32)11-5-4-6-12-35(44)40-34(36(38)45)21-25-13-19-31(43)20-14-25/h7-10,13-20,22-24,34,43H,4-6,11-12,21H2,1-3H3,(H2,38,45)(H,40,44)
• InChIKey: NWYPBTOYMHTIQD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?

The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide (CID 10282272) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide.

What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?

The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide is CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2CCCCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?

The InChIKey is NWYPBTOYMHTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3/c1-37(2,3)28-15-17-29(18-16-28)42-30(23-33(41-42)32-22-26-9-7-8-10-27(26)24-39-32)11-5-4-6-12-35(44)40-34(36(38)45)21-25-13-19-31(43)20-14-25/h7-10,13-20,22-24,34,43H,4-6,11-12,21H2,1-3H3,(H2,38,45)(H,40,44).

What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide?

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide has a molecular weight of 603.77 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-[1-(4-tert-butylphenyl)-3-isoquinolin-3-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 10282272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).