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

C32H31N5O5 — CID 170559750

IUPAC2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
SMILESCCOC(=O)N1CCC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
InChIInChI=1S/C32H31N5O5/c1-2-41-32(40)36-14-12-24(18-36)37-28-10-9-22(21-8-7-20-11-13-34-31(33)25(20)15-21)16-26(28)27(35-37)19-42-29-6-4-3-5-23(29)17-30(38)39/h3-11,13,15-16,24H,2,12,14,17-19H2,1H3,(H2,33,34)(H,38,39)
InChIKeyIMQSOQGARMJNFZ-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.44
Rot. Bonds8

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

2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559750) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170559750
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Name2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid
SMILESCCOC(=O)N1CCC(n2nc(COc3ccccc3CC(=O)O)c3cc(-c4ccc5ccnc(N)c5c4)ccc32)C1
InChIInChI=1S/C32H31N5O5/c1-2-41-32(40)36-14-12-24(18-36)37-28-10-9-22(21-8-7-20-11-13-34-31(33)25(20)15-21)16-26(28)27(35-37)19-42-29-6-4-3-5-23(29)17-30(38)39/h3-11,13,15-16,24H,2,12,14,17-19H2,1H3,(H2,33,34)(H,38,39)
InChIKeyIMQSOQGARMJNFZ-UHFFFAOYSA-N
XLogP5.44
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.44
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)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid (CID 170559750) is 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid is CCOC(=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-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is IMQSOQGARMJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-2-41-32(40)36-14-12-24(18-36)37-28-10-9-22(21-8-7-20-11-13-34-31(33)25(20)15-21)16-26(28)27(35-37)19-42-29-6-4-3-5-23(29)17-30(38)39/h3-11,13,15-16,24H,2,12,14,17-19H2,1H3,(H2,33,34)(H,38,39).
What are the key properties of 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-(1-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 565.63 g/mol, XLogP of 5.44, 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-ethoxycarbonylpyrrolidin-3-yl)indazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).