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

C33H35N5O3 — CID 170559297

IUPAC2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
SMILESCC(C)CCN1CC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
InChIInChI=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)
InChIKeyDMUBUSZDEYEVHR-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.94
Rot. Bonds10

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 Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170559297
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-[1-(3-methylbutyl)azetidin-3-yl]indazol-3-yl]methoxy]phenyl]acetic acid
SMILESCC(C)CCN1CC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
InChIInChI=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)
InChIKeyDMUBUSZDEYEVHR-UHFFFAOYSA-N
XLogP5.94
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).