(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid

C22H31BrN4O3Si — CID 66726972

IUPAC(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)O)C[C@@H]1n1ccc2cnc3c(c(Br)cn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C22H31BrN4O3Si/c1-15-5-7-25(22(28)29)13-18(15)27-8-6-16-11-24-21-19(20(16)27)17(23)12-26(21)14-30-9-10-31(2,3)4/h6,8,11-12,15,18H,5,7,9-10,13-14H2,1-4H3,(H,28,29)/t15-,18+/m1/s1
InChIKeyGFODOAJNJYPUNI-QAPCUYQASA-N
MW507.51 g/mol
LogP5.63
Rot. Bonds6

About (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid

(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid (PubChem CID 66726972) has the molecular formula C22H31BrN4O3Si and a molecular weight of 507.51 g/mol. Its IUPAC name is (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid
PubChem CID66726972
Molecular FormulaC22H31BrN4O3Si
Molecular Weight507.51 g/mol
Exact Mass506.13
IUPAC Name(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CCN(C(=O)O)C[C@@H]1n1ccc2cnc3c(c(Br)cn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C22H31BrN4O3Si/c1-15-5-7-25(22(28)29)13-18(15)27-8-6-16-11-24-21-19(20(16)27)17(23)12-26(21)14-30-9-10-31(2,3)4/h6,8,11-12,15,18H,5,7,9-10,13-14H2,1-4H3,(H,28,29)/t15-,18+/m1/s1
InChIKeyGFODOAJNJYPUNI-QAPCUYQASA-N
XLogP5.63
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid (CID 66726972) is (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid is C[C@@H]1CCN(C(=O)O)C[C@@H]1n1ccc2cnc3c(c(Br)cn3COCC[Si](C)(C)C)c21.
What is the InChIKey of (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid?
The InChIKey is GFODOAJNJYPUNI-QAPCUYQASA-N. The full InChI is InChI=1S/C22H31BrN4O3Si/c1-15-5-7-25(22(28)29)13-18(15)27-8-6-16-11-24-21-19(20(16)27)17(23)12-26(21)14-30-9-10-31(2,3)4/h6,8,11-12,15,18H,5,7,9-10,13-14H2,1-4H3,(H,28,29)/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid?
(3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[12-bromo-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66726972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).