2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C33H39NO5Si — CID 66596150

IUPAC2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(CCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1)[Si](C)(C)O
InChIInChI=1S/C33H39NO5Si/c1-33(2,40(3,4)38)19-18-28-21-29(27-17-11-16-26(20-27)25-14-9-6-10-15-25)30(31(35)36)22-34(28)32(37)39-23-24-12-7-5-8-13-24/h5-17,20,28,38H,18-19,21-23H2,1-4H3,(H,35,36)
InChIKeyQWJMHAQBIXOLIL-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.36
Rot. Bonds9

About 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 66596150) has the molecular formula C33H39NO5Si and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID66596150
Molecular FormulaC33H39NO5Si
Molecular Weight557.76 g/mol
Exact Mass557.26
IUPAC Name2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(CCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1)[Si](C)(C)O
InChIInChI=1S/C33H39NO5Si/c1-33(2,40(3,4)38)19-18-28-21-29(27-17-11-16-26(20-27)25-14-9-6-10-15-25)30(31(35)36)22-34(28)32(37)39-23-24-12-7-5-8-13-24/h5-17,20,28,38H,18-19,21-23H2,1-4H3,(H,35,36)
InChIKeyQWJMHAQBIXOLIL-UHFFFAOYSA-N
XLogP7.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 66596150) is 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is CC(C)(CCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1)[Si](C)(C)O.
What is the InChIKey of 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QWJMHAQBIXOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5Si/c1-33(2,40(3,4)38)19-18-28-21-29(27-17-11-16-26(20-27)25-14-9-6-10-15-25)30(31(35)36)22-34(28)32(37)39-23-24-12-7-5-8-13-24/h5-17,20,28,38H,18-19,21-23H2,1-4H3,(H,35,36).
What are the key properties of 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 557.76 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 66596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).