2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

C26H34N2O3 — CID 24744047

IUPAC2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIInChI=1S/C26H34N2O3/c29-23(30)14-20-15-26(22-4-2-1-3-21(20)22)5-7-28(8-6-26)25(31)27-24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-20,24H,5-15H2,(H,27,31)(H,29,30)
InChIKeyGMKSWUJYABRINI-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.52
Rot. Bonds3

About 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (PubChem CID 24744047) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
PubChem CID24744047
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
SMILESO=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIInChI=1S/C26H34N2O3/c29-23(30)14-20-15-26(22-4-2-1-3-21(20)22)5-7-28(8-6-26)25(31)27-24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-20,24H,5-15H2,(H,27,31)(H,29,30)
InChIKeyGMKSWUJYABRINI-UHFFFAOYSA-N
XLogP4.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The IUPAC name of 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid (CID 24744047) is 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The canonical SMILES for 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21.
What is the InChIKey of 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
The InChIKey is GMKSWUJYABRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c29-23(30)14-20-15-26(22-4-2-1-3-21(20)22)5-7-28(8-6-26)25(31)27-24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-20,24H,5-15H2,(H,27,31)(H,29,30).
What are the key properties of 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid?
2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid has a molecular weight of 422.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(2-adamantylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid is sourced from PubChem (CID 24744047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).