2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid

C33H33N5O5 — CID 175498362

About 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 175498362) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 175498362
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)OC(=O)N1CCC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
• InChI: InChI=1S/C33H33N5O5/c1-20(2)43-33(41)37-14-12-25(18-37)38-29-10-9-23(22-8-7-21-11-13-35-32(34)26(21)15-22)16-27(29)28(36-38)19-42-30-6-4-3-5-24(30)17-31(39)40/h3-11,13,15-16,20,25H,12,14,17-19H2,1-2H3,(H2,34,35)(H,39,40)
• InChIKey: UQTKZDUNJXJITM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid (CID 175498362) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid is CC(C)OC(=O)N1CCC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1.

What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?

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

What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 579.66 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-propan-2-yloxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 175498362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).