1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C30H41NO5Si — CID 59375250

IUPAC1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H41NO5Si/c1-30(2,3)36-29(33)31-19-25(21-35-16-17-37(5,6)7)27(26(20-31)28(32)34-4)24-15-11-14-23(18-24)22-12-9-8-10-13-22/h8-15,18,25H,16-17,19-21H2,1-7H3
InChIKeyJNIKZLBMYAKLBB-UHFFFAOYSA-N
MW523.75 g/mol
LogP6.50
Rot. Bonds8

About 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59375250) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59375250
Molecular FormulaC30H41NO5Si
Molecular Weight523.75 g/mol
Exact Mass523.28
IUPAC Name1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H41NO5Si/c1-30(2,3)36-29(33)31-19-25(21-35-16-17-37(5,6)7)27(26(20-31)28(32)34-4)24-15-11-14-23(18-24)22-12-9-8-10-13-22/h8-15,18,25H,16-17,19-21H2,1-7H3
InChIKeyJNIKZLBMYAKLBB-UHFFFAOYSA-N
XLogP6.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59375250) is 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(COCC[Si](C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is JNIKZLBMYAKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-30(2,3)36-29(33)31-19-25(21-35-16-17-37(5,6)7)27(26(20-31)28(32)34-4)24-15-11-14-23(18-24)22-12-9-8-10-13-22/h8-15,18,25H,16-17,19-21H2,1-7H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 523.75 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59375250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).