4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H28BrN3O4Si — CID 91313850

IUPAC4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(C(=O)CC1=CCN(C(=O)O)CC1)c1ncccc1Br
InChIInChI=1S/C19H28BrN3O4Si/c1-28(2,3)12-11-27-14-23(18-16(20)5-4-8-21-18)17(24)13-15-6-9-22(10-7-15)19(25)26/h4-6,8H,7,9-14H2,1-3H3,(H,25,26)
InChIKeyGIYLITZBUGWRFE-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.19
Rot. Bonds8

About 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91313850) has the molecular formula C19H28BrN3O4Si and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91313850
Molecular FormulaC19H28BrN3O4Si
Molecular Weight470.44 g/mol
Exact Mass469.10
IUPAC Name4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(C(=O)CC1=CCN(C(=O)O)CC1)c1ncccc1Br
InChIInChI=1S/C19H28BrN3O4Si/c1-28(2,3)12-11-27-14-23(18-16(20)5-4-8-21-18)17(24)13-15-6-9-22(10-7-15)19(25)26/h4-6,8H,7,9-14H2,1-3H3,(H,25,26)
InChIKeyGIYLITZBUGWRFE-UHFFFAOYSA-N
XLogP4.19
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91313850) is 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is C[Si](C)(C)CCOCN(C(=O)CC1=CCN(C(=O)O)CC1)c1ncccc1Br.
What is the InChIKey of 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is GIYLITZBUGWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O4Si/c1-28(2,3)12-11-27-14-23(18-16(20)5-4-8-21-18)17(24)13-15-6-9-22(10-7-15)19(25)26/h4-6,8H,7,9-14H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 470.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromo-2-pyridinyl)-(2-trimethylsilylethoxymethyl)amino]-2-oxoethyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).