8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one

C20H22N2O4 — CID 118325588

IUPAC8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one
SMILESO=C1N=C(N2CCC3(CC2)OCc2ccccc23)OC12CC=C(CO)C2
InChIInChI=1S/C20H22N2O4/c23-12-14-5-6-20(11-14)17(24)21-18(26-20)22-9-7-19(8-10-22)16-4-2-1-3-15(16)13-25-19/h1-5,23H,6-13H2
InChIKeyODUWZZYUWOMZRJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.87
Rot. Bonds1

About 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one

8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one (PubChem CID 118325588) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one
PubChem CID118325588
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one
SMILESO=C1N=C(N2CCC3(CC2)OCc2ccccc23)OC12CC=C(CO)C2
InChIInChI=1S/C20H22N2O4/c23-12-14-5-6-20(11-14)17(24)21-18(26-20)22-9-7-19(8-10-22)16-4-2-1-3-15(16)13-25-19/h1-5,23H,6-13H2
InChIKeyODUWZZYUWOMZRJ-UHFFFAOYSA-N
XLogP1.87
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylspiro[1,3-oxazole-5,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 118174268
2'-spiro[7H-furo[3,4-b]pyridine-5,4'-piperidine]-1'-ylspiro[1,3-dihydroindene-2,5'-1,3-oxazole]-4'-one
CID 123720883
5-butyl-5-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-oxazol-4-one
CID 118325614
2'-(6-methylspiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)spiro[1,3-dihydroindene-2,5'-1,3-oxazole]-4'-one
CID 118181798
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
(5Z)-5-(1-methoxypropan-2-ylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377542
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-carboxylic acid
CID 59320740
6-methoxy-1'-(4'-oxospiro[1,3-dihydroindene-2,5'-1,3-oxazole]-2'-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 118174284
N-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)ethanamine
CID 18700233
3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol
CID 142182684
3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
CID 163458009

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one?
The IUPAC name of 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one (CID 118325588) is 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one.
What is the SMILES notation for 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one?
The canonical SMILES for 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one is O=C1N=C(N2CCC3(CC2)OCc2ccccc23)OC12CC=C(CO)C2.
What is the InChIKey of 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one?
The InChIKey is ODUWZZYUWOMZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-12-14-5-6-20(11-14)17(24)21-18(26-20)22-9-7-19(8-10-22)16-4-2-1-3-15(16)13-25-19/h1-5,23H,6-13H2.
What are the key properties of 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one?
8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one has a molecular weight of 354.41 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1-oxa-3-azaspiro[4.4]nona-2,7-dien-4-one is sourced from PubChem (CID 118325588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).