2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid

C30H28N4O5 — CID 170559661

IUPAC2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2c3cc(-c4ccc5ccnc(N)c5c4)ccc3nn2C2CCOC2)c1
InChIInChI=1S/C30H28N4O5/c1-37-23-6-4-21(14-29(35)36)28(15-23)39-17-27-25-13-20(5-7-26(25)33-34(27)22-9-11-38-16-22)19-3-2-18-8-10-32-30(31)24(18)12-19/h2-8,10,12-13,15,22H,9,11,14,16-17H2,1H3,(H2,31,32)(H,35,36)
InChIKeyLZZFHLVQABAYLO-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.01
Rot. Bonds8

About 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid

2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 170559661) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID170559661
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2c3cc(-c4ccc5ccnc(N)c5c4)ccc3nn2C2CCOC2)c1
InChIInChI=1S/C30H28N4O5/c1-37-23-6-4-21(14-29(35)36)28(15-23)39-17-27-25-13-20(5-7-26(25)33-34(27)22-9-11-38-16-22)19-3-2-18-8-10-32-30(31)24(18)12-19/h2-8,10,12-13,15,22H,9,11,14,16-17H2,1H3,(H2,31,32)(H,35,36)
InChIKeyLZZFHLVQABAYLO-UHFFFAOYSA-N
XLogP5.01
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 170559661) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2c3cc(-c4ccc5ccnc(N)c5c4)ccc3nn2C2CCOC2)c1.
What is the InChIKey of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is LZZFHLVQABAYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-37-23-6-4-21(14-29(35)36)28(15-23)39-17-27-25-13-20(5-7-26(25)33-34(27)22-9-11-38-16-22)19-3-2-18-8-10-32-30(31)24(18)12-19/h2-8,10,12-13,15,22H,9,11,14,16-17H2,1H3,(H2,31,32)(H,35,36).
What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[5-(1-aminoisoquinolin-7-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 524.58 g/mol, XLogP of 5.01, 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)-2-(oxolan-3-yl)indazol-3-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 170559661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).