3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid

C26H31F2NO6Si — CID 160647217

IUPAC3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)OCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H31F2NO6Si/c1-5-34-18-6-7-19-17(15-18)8-10-29(26(33)35-11-9-23(31)32)24(19)22(30)14-16-12-20(27)25(21(28)13-16)36(2,3)4/h6-7,12-13,15,24H,5,8-11,14H2,1-4H3,(H,31,32)/t24-/m1/s1
InChIKeyRJYCZZKVOXKKAJ-XMMPIXPASA-N
MW519.62 g/mol
LogP4.23
Rot. Bonds9

About 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid

3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid (PubChem CID 160647217) has the molecular formula C26H31F2NO6Si and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid
PubChem CID160647217
Molecular FormulaC26H31F2NO6Si
Molecular Weight519.62 g/mol
Exact Mass519.19
IUPAC Name3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)OCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C26H31F2NO6Si/c1-5-34-18-6-7-19-17(15-18)8-10-29(26(33)35-11-9-23(31)32)24(19)22(30)14-16-12-20(27)25(21(28)13-16)36(2,3)4/h6-7,12-13,15,24H,5,8-11,14H2,1-4H3,(H,31,32)/t24-/m1/s1
InChIKeyRJYCZZKVOXKKAJ-XMMPIXPASA-N
XLogP4.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.23
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 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid?
The IUPAC name of 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid (CID 160647217) is 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid is CCOc1ccc2c(c1)CCN(C(=O)OCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid?
The InChIKey is RJYCZZKVOXKKAJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31F2NO6Si/c1-5-34-18-6-7-19-17(15-18)8-10-29(26(33)35-11-9-23(31)32)24(19)22(30)14-16-12-20(27)25(21(28)13-16)36(2,3)4/h6-7,12-13,15,24H,5,8-11,14H2,1-4H3,(H,31,32)/t24-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid?
3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid has a molecular weight of 519.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxypropanoic acid is sourced from PubChem (CID 160647217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).