2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid

C32H40N6O6Si — CID 123665296

IUPAC2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid
SMILESCOCC(=O)N1CCN(C(C(=O)O)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cn4)ccc3n2)CC1
InChIInChI=1S/C32H40N6O6Si/c1-42-21-30(39)36-13-15-37(16-14-36)31(32(40)41)27-8-5-23-19-25(7-9-26(23)35-27)44-29-10-6-24(20-33-29)28-11-12-34-38(28)22-43-17-18-45(2,3)4/h5-12,19-20,31H,13-18,21-22H2,1-4H3,(H,40,41)
InChIKeyYFALECULZQYJHV-UHFFFAOYSA-N
MW632.79 g/mol
LogP4.51
Rot. Bonds13

About 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid

2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid (PubChem CID 123665296) has the molecular formula C32H40N6O6Si and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid
PubChem CID123665296
Molecular FormulaC32H40N6O6Si
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid
SMILESCOCC(=O)N1CCN(C(C(=O)O)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cn4)ccc3n2)CC1
InChIInChI=1S/C32H40N6O6Si/c1-42-21-30(39)36-13-15-37(16-14-36)31(32(40)41)27-8-5-23-19-25(7-9-26(23)35-27)44-29-10-6-24(20-33-29)28-11-12-34-38(28)22-43-17-18-45(2,3)4/h5-12,19-20,31H,13-18,21-22H2,1-4H3,(H,40,41)
InChIKeyYFALECULZQYJHV-UHFFFAOYSA-N
XLogP4.51
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.79
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid with MolForge

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Related Compounds

US9573957, Example 129
CID 117819833
US9573957, Example 128
CID 117820536
US9573957, Example 118
CID 117820661
US9573957, Example 140
CID 117820767
US9573957, Example 123
CID 117820882
US9573957, Example 127
CID 117820465
US9573957, Example 119
CID 117820548
US9573957, Example 137
CID 117820607
US9573957, Example 120
CID 117820638
US9573957, Example 144
CID 117820780
US9573957, Example 133
CID 117820847
US9573957, Example 134
CID 117820873

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid (CID 123665296) is 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid is COCC(=O)N1CCN(C(C(=O)O)c2ccc3cc(Oc4ccc(-c5ccnn5COCC[Si](C)(C)C)cn4)ccc3n2)CC1.
What is the InChIKey of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid?
The InChIKey is YFALECULZQYJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6Si/c1-42-21-30(39)36-13-15-37(16-14-36)31(32(40)41)27-8-5-23-19-25(7-9-26(23)35-27)44-29-10-6-24(20-33-29)28-11-12-34-38(28)22-43-17-18-45(2,3)4/h5-12,19-20,31H,13-18,21-22H2,1-4H3,(H,40,41).
What are the key properties of 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid?
2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid has a molecular weight of 632.79 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]quinolin-2-yl]acetic acid is sourced from PubChem (CID 123665296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).