ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate

C33H36N4O5 — CID 175636569

About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate (PubChem CID 175636569) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate
• PubChem CID: 175636569
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OCCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
• InChI: InChI=1S/C33H36N4O5/c1-5-40-32(38)18-25-8-10-26(41-15-14-39-4)19-31(25)42-20-29-28-17-24(9-11-30(28)37(36-29)21(2)3)23-7-6-22-12-13-35-33(34)27(22)16-23/h6-13,16-17,19,21H,5,14-15,18,20H2,1-4H3,(H2,34,35)
• InChIKey: UTWCCSQVIWTQBO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate (CID 175636569) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(OCCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?

The InChIKey is UTWCCSQVIWTQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-5-40-32(38)18-25-8-10-26(41-15-14-39-4)19-31(25)42-20-29-28-17-24(9-11-30(28)37(36-29)21(2)3)23-7-6-22-12-13-35-33(34)27(22)16-23/h6-13,16-17,19,21H,5,14-15,18,20H2,1-4H3,(H2,34,35).

What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate has a molecular weight of 568.67 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate is sourced from PubChem (CID 175636569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).