N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine

C27H37N3O — CID 54580479

IUPACN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine
SMILESc1ccc(CN2CCC[C@@H]2CNCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIInChI=1S/C27H37N3O/c1-2-8-23(9-3-1)21-30-17-6-11-25(30)20-28-15-7-16-29-18-13-27(14-19-29)26-12-5-4-10-24(26)22-31-27/h1-5,8-10,12,25,28H,6-7,11,13-22H2/t25-/m1/s1
InChIKeyHKUDAVITUGUQGG-RUZDIDTESA-N
MW419.61 g/mol
LogP4.15
Rot. Bonds8

About N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine

N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine (PubChem CID 54580479) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine
PubChem CID54580479
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine
SMILESc1ccc(CN2CCC[C@@H]2CNCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIInChI=1S/C27H37N3O/c1-2-8-23(9-3-1)21-30-17-6-11-25(30)20-28-15-7-16-29-18-13-27(14-19-29)26-12-5-4-10-24(26)22-31-27/h1-5,8-10,12,25,28H,6-7,11,13-22H2/t25-/m1/s1
InChIKeyHKUDAVITUGUQGG-RUZDIDTESA-N
XLogP4.15
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
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 N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine?
The IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine (CID 54580479) is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine.
What is the SMILES notation for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine?
The canonical SMILES for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine is c1ccc(CN2CCC[C@@H]2CNCCCN2CCC3(CC2)OCc2ccccc23)cc1.
What is the InChIKey of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine?
The InChIKey is HKUDAVITUGUQGG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H37N3O/c1-2-8-23(9-3-1)21-30-17-6-11-25(30)20-28-15-7-16-29-18-13-27(14-19-29)26-12-5-4-10-24(26)22-31-27/h1-5,8-10,12,25,28H,6-7,11,13-22H2/t25-/m1/s1.
What are the key properties of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine?
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine has a molecular weight of 419.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-1-amine is sourced from PubChem (CID 54580479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).