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

C32H33N3O3 — CID 170559317

IUPAC2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCCN1CCC2(CC1)C[C@@H](Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C32H33N3O3/c1-2-35-16-13-32(14-17-35)20-29(38-28-9-4-3-6-22(28)19-30(36)37)26-18-21(10-11-27(26)32)23-7-5-8-25-24(23)12-15-34-31(25)33/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,33,34)(H,36,37)/t29-/m1/s1
InChIKeyBCNIFUFHAWDUSW-GDLZYMKVSA-N
MW507.63 g/mol
LogP5.99
Rot. Bonds6

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

2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (PubChem CID 170559317) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
PubChem CID170559317
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESCCN1CCC2(CC1)C[C@@H](Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12
InChIInChI=1S/C32H33N3O3/c1-2-35-16-13-32(14-17-35)20-29(38-28-9-4-3-6-22(28)19-30(36)37)26-18-21(10-11-27(26)32)23-7-5-8-25-24(23)12-15-34-31(25)33/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,33,34)(H,36,37)/t29-/m1/s1
InChIKeyBCNIFUFHAWDUSW-GDLZYMKVSA-N
XLogP5.99
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (CID 170559317) is 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is CCN1CCC2(CC1)C[C@@H](Oc1ccccc1CC(=O)O)c1cc(-c3cccc4c(N)nccc34)ccc12.
What is the InChIKey of 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The InChIKey is BCNIFUFHAWDUSW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-2-35-16-13-32(14-17-35)20-29(38-28-9-4-3-6-22(28)19-30(36)37)26-18-21(10-11-27(26)32)23-7-5-8-25-24(23)12-15-34-31(25)33/h3-12,15,18,29H,2,13-14,16-17,19-20H2,1H3,(H2,33,34)(H,36,37)/t29-/m1/s1.
What are the key properties of 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 170559317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).