1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C35H43NO5Si — CID 66596170

IUPAC1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O
InChIInChI=1S/C35H43NO5Si/c1-6-40-33(37)32-30(29-19-13-18-28(24-29)27-16-11-8-12-17-27)21-23-36(31(32)20-22-35(2,3)42(4,5)39)34(38)41-25-26-14-9-7-10-15-26/h7-19,24,31,39H,6,20-23,25H2,1-5H3
InChIKeyXGDXTXIJRJMSOP-UHFFFAOYSA-N
MW585.82 g/mol
LogP7.84
Rot. Bonds10

About 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 66596170) has the molecular formula C35H43NO5Si and a molecular weight of 585.82 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID66596170
Molecular FormulaC35H43NO5Si
Molecular Weight585.82 g/mol
Exact Mass585.29
IUPAC Name1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O
InChIInChI=1S/C35H43NO5Si/c1-6-40-33(37)32-30(29-19-13-18-28(24-29)27-16-11-8-12-17-27)21-23-36(31(32)20-22-35(2,3)42(4,5)39)34(38)41-25-26-14-9-7-10-15-26/h7-19,24,31,39H,6,20-23,25H2,1-5H3
InChIKeyXGDXTXIJRJMSOP-UHFFFAOYSA-N
XLogP7.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.82
LogP ≤ 57.84
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 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 66596170) is 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O.
What is the InChIKey of 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is XGDXTXIJRJMSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO5Si/c1-6-40-33(37)32-30(29-19-13-18-28(24-29)27-16-11-8-12-17-27)21-23-36(31(32)20-22-35(2,3)42(4,5)39)34(38)41-25-26-14-9-7-10-15-26/h7-19,24,31,39H,6,20-23,25H2,1-5H3.
What are the key properties of 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 585.82 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-ethyl 6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 66596170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).