methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate

C23H31ClN4O3Si — CID 68753148

IUPACmethyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(N2CCN(C(=O)Nc3ccc([Si](C)(C)C)cc3)C(C)C2)c(Cl)c1
InChIInChI=1S/C23H31ClN4O3Si/c1-16-15-27(22-20(24)12-17(14-25-22)13-21(29)31-2)10-11-28(16)23(30)26-18-6-8-19(9-7-18)32(3,4)5/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,26,30)
InChIKeyHGNFADMXHRBROW-UHFFFAOYSA-N
MW475.07 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate

methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 68753148) has the molecular formula C23H31ClN4O3Si and a molecular weight of 475.07 g/mol. Its IUPAC name is methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate
PubChem CID68753148
Molecular FormulaC23H31ClN4O3Si
Molecular Weight475.07 g/mol
Exact Mass474.19
IUPAC Namemethyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(N2CCN(C(=O)Nc3ccc([Si](C)(C)C)cc3)C(C)C2)c(Cl)c1
InChIInChI=1S/C23H31ClN4O3Si/c1-16-15-27(22-20(24)12-17(14-25-22)13-21(29)31-2)10-11-28(16)23(30)26-18-6-8-19(9-7-18)32(3,4)5/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,26,30)
InChIKeyHGNFADMXHRBROW-UHFFFAOYSA-N
XLogP3.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.07
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate (CID 68753148) is methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate is COC(=O)Cc1cnc(N2CCN(C(=O)Nc3ccc([Si](C)(C)C)cc3)C(C)C2)c(Cl)c1.
What is the InChIKey of methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate?
The InChIKey is HGNFADMXHRBROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3Si/c1-16-15-27(22-20(24)12-17(14-25-22)13-21(29)31-2)10-11-28(16)23(30)26-18-6-8-19(9-7-18)32(3,4)5/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,26,30).
What are the key properties of methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate?
methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 475.07 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-6-[3-methyl-4-[(4-trimethylsilylphenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 68753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).