4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide

C29H33ClN4O3 — CID 167104026

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide (PubChem CID 167104026) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide
• PubChem CID: 167104026
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide
• SMILES: CC(C)(C)OC(O)NC1CCC(NC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1
• InChI: InChI=1S/C29H33ClN4O3/c1-29(2,3)37-28(36)34-23-13-11-22(12-14-23)33-27(35)19-7-4-18(5-8-19)6-15-24-25-16-21(30)10-9-20(25)17-32-26(24)31/h4-5,7-10,16-17,22-23,28,34,36H,11-14H2,1-3H3,(H2,31,32)(H,33,35)
• InChIKey: SNJMYKNWKKUFFO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide?

The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide (CID 167104026) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide?

The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide is CC(C)(C)OC(O)NC1CCC(NC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.

What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide?

The InChIKey is SNJMYKNWKKUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-29(2,3)37-28(36)34-23-13-11-22(12-14-23)33-27(35)19-7-4-18(5-8-19)6-15-24-25-16-21(30)10-9-20(25)17-32-26(24)31/h4-5,7-10,16-17,22-23,28,34,36H,11-14H2,1-3H3,(H2,31,32)(H,33,35).

What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide?

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide has a molecular weight of 521.06 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 167104026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).