1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide

C26H28N4O3 — CID 154296819

IUPAC1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
SMILESNc1ccnc(N2CCC3(CC2)c2ccccc2OC3C(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C26H28N4O3/c27-19-10-13-28-23(18-19)30-15-11-26(12-16-30)21-8-4-5-9-22(21)33-24(26)25(31)29-14-17-32-20-6-2-1-3-7-20/h1-10,13,18,24H,11-12,14-17H2,(H2,27,28)(H,29,31)
InChIKeyTWAIGIUSTIALOX-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.16
Rot. Bonds6

About 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide

1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide (PubChem CID 154296819) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
PubChem CID154296819
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide
SMILESNc1ccnc(N2CCC3(CC2)c2ccccc2OC3C(=O)NCCOc2ccccc2)c1
InChIInChI=1S/C26H28N4O3/c27-19-10-13-28-23(18-19)30-15-11-26(12-16-30)21-8-4-5-9-22(21)33-24(26)25(31)29-14-17-32-20-6-2-1-3-7-20/h1-10,13,18,24H,11-12,14-17H2,(H2,27,28)(H,29,31)
InChIKeyTWAIGIUSTIALOX-UHFFFAOYSA-N
XLogP3.16
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide (CID 154296819) is 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide is Nc1ccnc(N2CCC3(CC2)c2ccccc2OC3C(=O)NCCOc2ccccc2)c1.
What is the InChIKey of 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
The InChIKey is TWAIGIUSTIALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c27-19-10-13-28-23(18-19)30-15-11-26(12-16-30)21-8-4-5-9-22(21)33-24(26)25(31)29-14-17-32-20-6-2-1-3-7-20/h1-10,13,18,24H,11-12,14-17H2,(H2,27,28)(H,29,31).
What are the key properties of 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide?
1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-amino-2-pyridinyl)-N-(2-phenoxyethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 154296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).