1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C26H35N3O5Si — CID 174053325

IUPAC1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC=Cc1cnc(-c2ccc3c(c2)OCO3)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C26H35N3O5Si/c1-26(2,3)35(4,5)34-14-6-7-20-16-27-23(19-8-9-21-22(15-19)33-17-32-21)24(28-20)29-12-10-18(11-13-29)25(30)31/h6-9,15-16,18H,10-14,17H2,1-5H3,(H,30,31)
InChIKeyFYAFEHDFXWCOES-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.21
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 174053325) has the molecular formula C26H35N3O5Si and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID174053325
Molecular FormulaC26H35N3O5Si
Molecular Weight497.67 g/mol
Exact Mass497.23
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC=Cc1cnc(-c2ccc3c(c2)OCO3)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C26H35N3O5Si/c1-26(2,3)35(4,5)34-14-6-7-20-16-27-23(19-8-9-21-22(15-19)33-17-32-21)24(28-20)29-12-10-18(11-13-29)25(30)31/h6-9,15-16,18H,10-14,17H2,1-5H3,(H,30,31)
InChIKeyFYAFEHDFXWCOES-UHFFFAOYSA-N
XLogP5.21
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 174053325) is 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC(C)(C)[Si](C)(C)OCC=Cc1cnc(-c2ccc3c(c2)OCO3)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is FYAFEHDFXWCOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5Si/c1-26(2,3)35(4,5)34-14-6-7-20-16-27-23(19-8-9-21-22(15-19)33-17-32-21)24(28-20)29-12-10-18(11-13-29)25(30)31/h6-9,15-16,18H,10-14,17H2,1-5H3,(H,30,31).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 497.67 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174053325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).