tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate

C30H34ClN5O3 — CID 134276863

About tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 134276863) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
• PubChem CID: 134276863
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1
• InChI: InChI=1S/C30H34ClN5O3/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)14-4-13-33-28(37)22-8-5-21(6-9-22)7-12-25-26-19-24(31)11-10-23(26)20-34-27(25)32/h5-6,8-11,19-20H,4,13-18H2,1-3H3,(H2,32,34)(H,33,37)
• InChIKey: LNDVJSSRINTEKC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 100.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate (CID 134276863) is tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate?

The InChIKey is LNDVJSSRINTEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-30(2,3)39-29(38)36-17-15-35(16-18-36)14-4-13-33-28(37)22-8-5-21(6-9-22)7-12-25-26-19-24(31)11-10-23(26)20-34-27(25)32/h5-6,8-11,19-20H,4,13-18H2,1-3H3,(H2,32,34)(H,33,37).

What are the key properties of tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 548.09 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 134276863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).