4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C41H55N3O5Si — CID 68923179

IUPAC4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCC2CCCCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C41H55N3O5Si/c1-41(2,3)50(32-15-8-6-9-16-32,33-17-10-7-11-18-33)49-37-19-13-12-14-31(37)29-47-38-23-21-34-36(42-48-39(34)35(38)28-43(4)5)22-20-30-24-26-44(27-25-30)40(45)46/h6-11,15-18,21,23,30-31,37H,12-14,19-20,22,24-29H2,1-5H3,(H,45,46)
InChIKeyHCPWGULUUKEUTD-UHFFFAOYSA-N
MW697.99 g/mol
LogP7.73
Rot. Bonds12

About 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68923179) has the molecular formula C41H55N3O5Si and a molecular weight of 697.99 g/mol. Its IUPAC name is 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68923179
Molecular FormulaC41H55N3O5Si
Molecular Weight697.99 g/mol
Exact Mass697.39
IUPAC Name4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCC2CCCCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C41H55N3O5Si/c1-41(2,3)50(32-15-8-6-9-16-32,33-17-10-7-11-18-33)49-37-19-13-12-14-31(37)29-47-38-23-21-34-36(42-48-39(34)35(38)28-43(4)5)22-20-30-24-26-44(27-25-30)40(45)46/h6-11,15-18,21,23,30-31,37H,12-14,19-20,22,24-29H2,1-5H3,(H,45,46)
InChIKeyHCPWGULUUKEUTD-UHFFFAOYSA-N
XLogP7.73
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68923179) is 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CN(C)Cc1c(OCC2CCCCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is HCPWGULUUKEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O5Si/c1-41(2,3)50(32-15-8-6-9-16-32,33-17-10-7-11-18-33)49-37-19-13-12-14-31(37)29-47-38-23-21-34-36(42-48-39(34)35(38)28-43(4)5)22-20-30-24-26-44(27-25-30)40(45)46/h6-11,15-18,21,23,30-31,37H,12-14,19-20,22,24-29H2,1-5H3,(H,45,46).
What are the key properties of 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 697.99 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68923179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).