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1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one

C22H32N2O3 — CID 175914171

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one
SMILESCC(C)(C)N1CCC2(CC1)Cc1cc(COC3CCCCO3)ncc1C2=O
InChIInChI=1S/C22H32N2O3/c1-21(2,3)24-9-7-22(8-10-24)13-16-12-17(23-14-18(16)20(22)25)15-27-19-6-4-5-11-26-19/h12,14,19H,4-11,13,15H2,1-3H3
InChIKeyAEQFVZZHALSCPC-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.74
Rot. Bonds3

About 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one

1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one (PubChem CID 175914171) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one
PubChem CID175914171
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one
SMILESCC(C)(C)N1CCC2(CC1)Cc1cc(COC3CCCCO3)ncc1C2=O
InChIInChI=1S/C22H32N2O3/c1-21(2,3)24-9-7-22(8-10-24)13-16-12-17(23-14-18(16)20(22)25)15-27-19-6-4-5-11-26-19/h12,14,19H,4-11,13,15H2,1-3H3
InChIKeyAEQFVZZHALSCPC-UHFFFAOYSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one?
The IUPAC name of 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one (CID 175914171) is 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one.
What is the SMILES notation for 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one?
The canonical SMILES for 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one is CC(C)(C)N1CCC2(CC1)Cc1cc(COC3CCCCO3)ncc1C2=O.
What is the InChIKey of 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one?
The InChIKey is AEQFVZZHALSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-21(2,3)24-9-7-22(8-10-24)13-16-12-17(23-14-18(16)20(22)25)15-27-19-6-4-5-11-26-19/h12,14,19H,4-11,13,15H2,1-3H3.
What are the key properties of 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one?
1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one has a molecular weight of 372.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one is sourced from PubChem (CID 175914171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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