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

C25H31N3O5 — CID 89182544

IUPAC5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
SMILESCC(C)(C)ONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O
InChIInChI=1S/C25H31N3O5/c1-24(2,3)33-27-22(30)18-13-17(5-6-20(18)29)23(31)28-10-8-25(9-11-28)15-32-21-7-4-16(14-26)12-19(21)25/h4-7,12-13,29H,8-11,14-15,26H2,1-3H3,(H,27,30)
InChIKeyDNGQSKIYXOADFC-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.88
Rot. Bonds4

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

5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide (PubChem CID 89182544) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide.

Molecular Properties

Compound Name5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
PubChem CID89182544
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
SMILESCC(C)(C)ONC(=O)c1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1O
InChIInChI=1S/C25H31N3O5/c1-24(2,3)33-27-22(30)18-13-17(5-6-20(18)29)23(31)28-10-8-25(9-11-28)15-32-21-7-4-16(14-26)12-19(21)25/h4-7,12-13,29H,8-11,14-15,26H2,1-3H3,(H,27,30)
InChIKeyDNGQSKIYXOADFC-UHFFFAOYSA-N
XLogP2.88
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.88
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-[(2-methylpropan-2-yl)oxy]benzamide?
The IUPAC name of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide (CID 89182544) is 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide.
What is the SMILES notation for 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide?
The canonical SMILES for 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide is CC(C)(C)ONC(=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-[(2-methylpropan-2-yl)oxy]benzamide?
The InChIKey is DNGQSKIYXOADFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-24(2,3)33-27-22(30)18-13-17(5-6-20(18)29)23(31)28-10-8-25(9-11-28)15-32-21-7-4-16(14-26)12-19(21)25/h4-7,12-13,29H,8-11,14-15,26H2,1-3H3,(H,27,30).
What are the key properties of 5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide?
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide has a molecular weight of 453.54 g/mol, XLogP of 2.88, 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-[(2-methylpropan-2-yl)oxy]benzamide is sourced from PubChem (CID 89182544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).