2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid

C30H27FN2O3 — CID 170558966

IUPAC2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)C(Oc3cc(F)ccc3CC(=O)O)CC43CCCC3)cc12
InChIInChI=1S/C30H27FN2O3/c31-22-7-5-21(15-28(34)35)26(16-22)36-27-17-30(10-1-2-11-30)25-8-6-20(14-24(25)27)19-4-3-18-9-12-33-29(32)23(18)13-19/h3-9,12-14,16,27H,1-2,10-11,15,17H2,(H2,32,33)(H,34,35)
InChIKeyIFDKMCUAYOYWGD-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.59
Rot. Bonds5

About 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid

2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid (PubChem CID 170558966) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid
PubChem CID170558966
Molecular FormulaC30H27FN2O3
Molecular Weight482.56 g/mol
Exact Mass482.20
IUPAC Name2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)C(Oc3cc(F)ccc3CC(=O)O)CC43CCCC3)cc12
InChIInChI=1S/C30H27FN2O3/c31-22-7-5-21(15-28(34)35)26(16-22)36-27-17-30(10-1-2-11-30)25-8-6-20(14-24(25)27)19-4-3-18-9-12-33-29(32)23(18)13-19/h3-9,12-14,16,27H,1-2,10-11,15,17H2,(H2,32,33)(H,34,35)
InChIKeyIFDKMCUAYOYWGD-UHFFFAOYSA-N
XLogP6.59
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid (CID 170558966) is 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid is Nc1nccc2ccc(-c3ccc4c(c3)C(Oc3cc(F)ccc3CC(=O)O)CC43CCCC3)cc12.
What is the InChIKey of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid?
The InChIKey is IFDKMCUAYOYWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c31-22-7-5-21(15-28(34)35)26(16-22)36-27-17-30(10-1-2-11-30)25-8-6-20(14-24(25)27)19-4-3-18-9-12-33-29(32)23(18)13-19/h3-9,12-14,16,27H,1-2,10-11,15,17H2,(H2,32,33)(H,34,35).
What are the key properties of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid?
2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid has a molecular weight of 482.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetic acid is sourced from PubChem (CID 170558966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).