1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one

C26H26N2O2 — CID 67279577

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1cccc2ccccc12
InChIInChI=1S/C26H26N2O2/c1-18(21-8-4-6-20-5-2-3-7-22(20)21)25(29)28-13-11-26(12-14-28)17-30-24-10-9-19(16-27)15-23(24)26/h2-10,15H,1,11-14,16-17,27H2
InChIKeyUCTKCTBSZNSPJE-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.26
Rot. Bonds3

About 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one (PubChem CID 67279577) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
PubChem CID67279577
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1cccc2ccccc12
InChIInChI=1S/C26H26N2O2/c1-18(21-8-4-6-20-5-2-3-7-22(20)21)25(29)28-13-11-26(12-14-28)17-30-24-10-9-19(16-27)15-23(24)26/h2-10,15H,1,11-14,16-17,27H2
InChIKeyUCTKCTBSZNSPJE-UHFFFAOYSA-N
XLogP4.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one (CID 67279577) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one is C=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1cccc2ccccc12.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is UCTKCTBSZNSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18(21-8-4-6-20-5-2-3-7-22(20)21)25(29)28-13-11-26(12-14-28)17-30-24-10-9-19(16-27)15-23(24)26/h2-10,15H,1,11-14,16-17,27H2.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 67279577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).