2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid

C33H33N5O5 — CID 175498271

About 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid

2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 175498271) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 175498271
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid
• SMILES: CCOC(=O)Cc1ccccc1OCc1c2cc(-c3cccc4c(N)nccc34)ccc2nn1C1CCN(CC(=O)O)C1
• InChI: InChI=1S/C33H33N5O5/c1-2-42-32(41)17-22-6-3-4-9-30(22)43-20-29-27-16-21(24-7-5-8-26-25(24)12-14-35-33(26)34)10-11-28(27)36-38(29)23-13-15-37(18-23)19-31(39)40/h3-12,14,16,23H,2,13,15,17-20H2,1H3,(H2,34,35)(H,39,40)
• InChIKey: DUTKDNWEGMGTHK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid (CID 175498271) is 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid is CCOC(=O)Cc1ccccc1OCc1c2cc(-c3cccc4c(N)nccc34)ccc2nn1C1CCN(CC(=O)O)C1.

What is the InChIKey of 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid?

The InChIKey is DUTKDNWEGMGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-2-42-32(41)17-22-6-3-4-9-30(22)43-20-29-27-16-21(24-7-5-8-26-25(24)12-14-35-33(26)34)10-11-28(27)36-38(29)23-13-15-37(18-23)19-31(39)40/h3-12,14,16,23H,2,13,15,17-20H2,1H3,(H2,34,35)(H,39,40).

What are the key properties of 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid?

2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 579.66 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).