tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate

C30H33ClN6O3 — CID 134276891

About tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate (PubChem CID 134276891) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate
• PubChem CID: 134276891
• Molecular Formula: C30H33ClN6O3
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.23
• IUPAC Name: tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)N/C(N)=N/C1CCC(NC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1
• InChI: InChI=1S/C30H33ClN6O3/c1-30(2,3)40-29(39)37-28(33)36-23-13-11-22(12-14-23)35-27(38)19-7-4-18(5-8-19)6-15-24-25-16-21(31)10-9-20(25)17-34-26(24)32/h4-5,7-10,16-17,22-23H,11-14H2,1-3H3,(H2,32,34)(H,35,38)(H3,33,36,37,39)
• InChIKey: CAQZPUNGUOOQGE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 144.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate (CID 134276891) is tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/C1CCC(NC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.

What is the InChIKey of tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate?

The InChIKey is CAQZPUNGUOOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-30(2,3)40-29(39)37-28(33)36-23-13-11-22(12-14-23)35-27(38)19-7-4-18(5-8-19)6-15-24-25-16-21(31)10-9-20(25)17-34-26(24)32/h4-5,7-10,16-17,22-23H,11-14H2,1-3H3,(H2,32,34)(H,35,38)(H3,33,36,37,39).

What are the key properties of tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate has a molecular weight of 561.09 g/mol, XLogP of 4.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate is sourced from PubChem (CID 134276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).