1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C31H40N2O7S — CID 133071344

IUPAC1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESO=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CN1
InChIInChI=1S/C31H40N2O7S/c34-29-9-5-18-38-26-8-2-1-6-24(26)7-3-4-13-31(23-32-29)14-16-33(17-15-31)30(35)12-21-41(36,37)25-10-11-27-28(22-25)40-20-19-39-27/h1-2,6,8,10-11,22H,3-5,7,9,12-21,23H2,(H,32,34)
InChIKeyOQCHJRRAGYEYRJ-UHFFFAOYSA-N
MW584.74 g/mol
LogP3.93
Rot. Bonds4

About 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133071344) has the molecular formula C31H40N2O7S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
PubChem CID133071344
Molecular FormulaC31H40N2O7S
Molecular Weight584.74 g/mol
Exact Mass584.26
IUPAC Name1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESO=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CN1
InChIInChI=1S/C31H40N2O7S/c34-29-9-5-18-38-26-8-2-1-6-24(26)7-3-4-13-31(23-32-29)14-16-33(17-15-31)30(35)12-21-41(36,37)25-10-11-27-28(22-25)40-20-19-39-27/h1-2,6,8,10-11,22H,3-5,7,9,12-21,23H2,(H,32,34)
InChIKeyOQCHJRRAGYEYRJ-UHFFFAOYSA-N
XLogP3.93
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071178
3-(3,4-dimethylphenyl)sulfonyl-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110066378
1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
1'-(3-ethyl-5-fluoro-1H-indole-2-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 110062896
1'-[1-(2-methoxyethyl)indole-2-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071240
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 43035969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071375
2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110066450
1'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-5-methylspiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070843

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The IUPAC name of 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133071344) is 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The canonical SMILES for 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is O=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CN1.
What is the InChIKey of 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The InChIKey is OQCHJRRAGYEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7S/c34-29-9-5-18-38-26-8-2-1-6-24(26)7-3-4-13-31(23-32-29)14-16-33(17-15-31)30(35)12-21-41(36,37)25-10-11-27-28(22-25)40-20-19-39-27/h1-2,6,8,10-11,22H,3-5,7,9,12-21,23H2,(H,32,34).
What are the key properties of 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 584.74 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoyl]spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).