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

C33H33N3O4 — CID 170559532

IUPAC2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCCC(=O)N1CCC2(CC1)CC(Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C33H33N3O4/c1-2-30(37)36-16-13-33(14-17-36)20-29(40-28-9-4-3-6-22(28)19-31(38)39)26-18-21(10-11-27(26)33)23-7-5-8-25-24(23)12-15-35-32(25)34/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,34,35)(H,38,39)
InChIKeyRWHRJXMSFBGBKD-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.91
Rot. Bonds6

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

2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (PubChem CID 170559532) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
PubChem CID170559532
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCCC(=O)N1CCC2(CC1)CC(Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C33H33N3O4/c1-2-30(37)36-16-13-33(14-17-36)20-29(40-28-9-4-3-6-22(28)19-31(38)39)26-18-21(10-11-27(26)33)23-7-5-8-25-24(23)12-15-35-32(25)34/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,34,35)(H,38,39)
InChIKeyRWHRJXMSFBGBKD-UHFFFAOYSA-N
XLogP5.91
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 170559373
2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 170559317
ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
CID 170559706
tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 170559059
ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
CID 170559775
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
CID 170559095
2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid
CID 170559311
1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one
CID 175967143
2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl]oxyphenyl]acetic acid
CID 170559449
methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 175638734
ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 170559299
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-methylphenyl]acetic acid
CID 175498448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (CID 170559532) is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[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'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is CCC(=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'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The InChIKey is RWHRJXMSFBGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-2-30(37)36-16-13-33(14-17-36)20-29(40-28-9-4-3-6-22(28)19-31(38)39)26-18-21(10-11-27(26)33)23-7-5-8-25-24(23)12-15-35-32(25)34/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,34,35)(H,38,39).
What are the key properties of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid has a molecular weight of 535.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 170559532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).