2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid

C31H30N2O3 — CID 170559449

IUPAC2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC43CCCCC3)cc12
InChIInChI=1S/C31H30N2O3/c32-30-24-16-21(9-8-20(24)12-15-33-30)22-10-11-26-25(17-22)28(19-31(26)13-4-1-5-14-31)36-27-7-3-2-6-23(27)18-29(34)35/h2-3,6-12,15-17,28H,1,4-5,13-14,18-19H2,(H2,32,33)(H,34,35)
InChIKeyFJHGTZUDGUWJRJ-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.84
Rot. Bonds5

About 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid

2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid (PubChem CID 170559449) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid
PubChem CID170559449
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid
SMILESNc1nccc2ccc(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC43CCCCC3)cc12
InChIInChI=1S/C31H30N2O3/c32-30-24-16-21(9-8-20(24)12-15-33-30)22-10-11-26-25(17-22)28(19-31(26)13-4-1-5-14-31)36-27-7-3-2-6-23(27)18-29(34)35/h2-3,6-12,15-17,28H,1,4-5,13-14,18-19H2,(H2,32,33)(H,34,35)
InChIKeyFJHGTZUDGUWJRJ-UHFFFAOYSA-N
XLogP6.84
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.84
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'-cyclohexane]-1-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid (CID 170559449) is 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid is Nc1nccc2ccc(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC43CCCCC3)cc12.
What is the InChIKey of 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid?
The InChIKey is FJHGTZUDGUWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c32-30-24-16-21(9-8-20(24)12-15-33-30)22-10-11-26-25(17-22)28(19-31(26)13-4-1-5-14-31)36-27-7-3-2-6-23(27)18-29(34)35/h2-3,6-12,15-17,28H,1,4-5,13-14,18-19H2,(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'-cyclohexane]-1-yl]oxyphenyl]acetic acid?
2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 6.84, 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'-cyclohexane]-1-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 170559449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).