5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide

C22H25N3O5 — CID 89182461

IUPAC5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide
SMILESCONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O
InChIInChI=1S/C22H25N3O5/c1-29-24-20(27)16-11-15(3-4-18(16)26)21(28)25-8-6-22(7-9-25)13-30-19-5-2-14(12-23)10-17(19)22/h2-5,10-11,26H,6-9,12-13,23H2,1H3,(H,24,27)
InChIKeyUCMSUPUADVEPBY-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.71
Rot. Bonds4

About 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide

5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide (PubChem CID 89182461) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide.

Molecular Properties

Compound Name5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide
PubChem CID89182461
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide
SMILESCONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O
InChIInChI=1S/C22H25N3O5/c1-29-24-20(27)16-11-15(3-4-18(16)26)21(28)25-8-6-22(7-9-25)13-30-19-5-2-14(12-23)10-17(19)22/h2-5,10-11,26H,6-9,12-13,23H2,1H3,(H,24,27)
InChIKeyUCMSUPUADVEPBY-UHFFFAOYSA-N
XLogP1.71
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide?
The IUPAC name of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide (CID 89182461) is 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide.
What is the SMILES notation for 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide?
The canonical SMILES for 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide is CONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O.
What is the InChIKey of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide?
The InChIKey is UCMSUPUADVEPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-24-20(27)16-11-15(3-4-18(16)26)21(28)25-8-6-22(7-9-25)13-30-19-5-2-14(12-23)10-17(19)22/h2-5,10-11,26H,6-9,12-13,23H2,1H3,(H,24,27).
What are the key properties of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide?
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide has a molecular weight of 411.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide is sourced from PubChem (CID 89182461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).