2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid

C32H31N3O5 — CID 170559373

IUPAC2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCOC(=O)N1CCC2(CC1)CC(Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C32H31N3O5/c1-39-31(38)35-15-12-32(13-16-35)19-28(40-27-8-3-2-5-21(27)18-29(36)37)25-17-20(9-10-26(25)32)22-6-4-7-24-23(22)11-14-34-30(24)33/h2-11,14,17,28H,12-13,15-16,18-19H2,1H3,(H2,33,34)(H,36,37)
InChIKeyKUBCJHNLRUUVQH-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.73
Rot. Bonds5

About 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid

2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (PubChem CID 170559373) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
PubChem CID170559373
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC Name2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCOC(=O)N1CCC2(CC1)CC(Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C32H31N3O5/c1-39-31(38)35-15-12-32(13-16-35)19-28(40-27-8-3-2-5-21(27)18-29(36)37)25-17-20(9-10-26(25)32)22-6-4-7-24-23(22)11-14-34-30(24)33/h2-11,14,17,28H,12-13,15-16,18-19H2,1H3,(H2,33,34)(H,36,37)
InChIKeyKUBCJHNLRUUVQH-UHFFFAOYSA-N
XLogP5.73
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (CID 170559373) is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is COC(=O)N1CCC2(CC1)CC(Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12.
What is the InChIKey of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The InChIKey is KUBCJHNLRUUVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-39-31(38)35-15-12-32(13-16-35)19-28(40-27-8-3-2-5-21(27)18-29(36)37)25-17-20(9-10-26(25)32)22-6-4-7-24-23(22)11-14-34-30(24)33/h2-11,14,17,28H,12-13,15-16,18-19H2,1H3,(H2,33,34)(H,36,37).
What are the key properties of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid has a molecular weight of 537.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 170559373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).