1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C27H36N2O2 — CID 54585396

IUPAC1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(CN2CCC[C@@H]2COCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIInChI=1S/C27H36N2O2/c1-2-8-23(9-3-1)20-29-16-6-11-25(29)22-30-19-7-15-28-17-13-27(14-18-28)26-12-5-4-10-24(26)21-31-27/h1-5,8-10,12,25H,6-7,11,13-22H2/t25-/m1/s1
InChIKeySKYILIFVZPTOLI-RUZDIDTESA-N
MW420.60 g/mol
LogP4.58
Rot. Bonds8

About 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 54585396) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID54585396
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(CN2CCC[C@@H]2COCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIInChI=1S/C27H36N2O2/c1-2-8-23(9-3-1)20-29-16-6-11-25(29)22-30-19-7-15-28-17-13-27(14-18-28)26-12-5-4-10-24(26)21-31-27/h1-5,8-10,12,25H,6-7,11,13-22H2/t25-/m1/s1
InChIKeySKYILIFVZPTOLI-RUZDIDTESA-N
XLogP4.58
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 54585396) is 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc(CN2CCC[C@@H]2COCCCN2CCC3(CC2)OCc2ccccc23)cc1.
What is the InChIKey of 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is SKYILIFVZPTOLI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N2O2/c1-2-8-23(9-3-1)20-29-16-6-11-25(29)22-30-19-7-15-28-17-13-27(14-18-28)26-12-5-4-10-24(26)21-31-27/h1-5,8-10,12,25H,6-7,11,13-22H2/t25-/m1/s1.
What are the key properties of 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 420.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[[(2R)-1-benzylpyrrolidin-2-yl]methoxy]propyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 54585396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).