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

C33H35N5O3 — CID 170559297

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

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559297) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 170559297
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)CCN1CC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
• InChI: InChI=1S/C33H35N5O3/c1-21(2)12-14-37-18-26(19-37)38-30-10-9-24(23-8-7-22-11-13-35-33(34)27(22)15-23)16-28(30)29(36-38)20-41-31-6-4-3-5-25(31)17-32(39)40/h3-11,13,15-16,21,26H,12,14,17-20H2,1-2H3,(H2,34,35)(H,39,40)
• InChIKey: DMUBUSZDEYEVHR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid (CID 170559297) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid is CC(C)CCN1CC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1.

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

The InChIKey is DMUBUSZDEYEVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-21(2)12-14-37-18-26(19-37)38-30-10-9-24(23-8-7-22-11-13-35-33(34)27(22)15-23)16-28(30)29(36-38)20-41-31-6-4-3-5-25(31)17-32(39)40/h3-11,13,15-16,21,26H,12,14,17-20H2,1-2H3,(H2,34,35)(H,39,40).

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

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 549.68 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).