ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate

C34H37N5O5 — CID 175637440

About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate (PubChem CID 175637440) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate
• PubChem CID: 175637440
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate
• SMILES: CCOC(=O)Cc1cc(COC)ccc1OCc1nn(C2CN(CCO)C2)c2ccc(-c3ccc4ccnc(N)c4c3)cc12
• InChI: InChI=1S/C34H37N5O5/c1-3-43-33(41)17-26-14-22(20-42-2)4-9-32(26)44-21-30-29-16-25(24-6-5-23-10-11-36-34(35)28(23)15-24)7-8-31(29)39(37-30)27-18-38(19-27)12-13-40/h4-11,14-16,27,40H,3,12-13,17-21H2,1-2H3,(H2,35,36)
• InChIKey: GXXKTDLZMLIYKI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate (CID 175637440) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate is CCOC(=O)Cc1cc(COC)ccc1OCc1nn(C2CN(CCO)C2)c2ccc(-c3ccc4ccnc(N)c4c3)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate?

The InChIKey is GXXKTDLZMLIYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-3-43-33(41)17-26-14-22(20-42-2)4-9-32(26)44-21-30-29-16-25(24-6-5-23-10-11-36-34(35)28(23)15-24)7-8-31(29)39(37-30)27-18-38(19-27)12-13-40/h4-11,14-16,27,40H,3,12-13,17-21H2,1-2H3,(H2,35,36).

What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate?

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate has a molecular weight of 595.70 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(2-hydroxyethyl)azetidin-3-yl]indazol-3-yl]methoxy]-5-(methoxymethyl)phenyl]acetate is sourced from PubChem (CID 175637440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).