methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate

C34H34N4O5 — CID 51041417

IUPACmethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H34N4O5/c1-42-34(41)29-21-27(28-13-8-16-35-22-28)14-15-30(29)36-31(39)23-43-24-32(40)37-17-19-38(20-18-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21-22,33H,17-20,23-24H2,1H3,(H,36,39)
InChIKeyBLZLYCLLODJHBI-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.42
Rot. Bonds10

About methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate

methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate (PubChem CID 51041417) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate
PubChem CID51041417
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H34N4O5/c1-42-34(41)29-21-27(28-13-8-16-35-22-28)14-15-30(29)36-31(39)23-43-24-32(40)37-17-19-38(20-18-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21-22,33H,17-20,23-24H2,1H3,(H,36,39)
InChIKeyBLZLYCLLODJHBI-UHFFFAOYSA-N
XLogP4.42
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate (CID 51041417) is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate is COC(=O)c1cc(-c2cccnc2)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate?
The InChIKey is BLZLYCLLODJHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-42-34(41)29-21-27(28-13-8-16-35-22-28)14-15-30(29)36-31(39)23-43-24-32(40)37-17-19-38(20-18-37)33(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21-22,33H,17-20,23-24H2,1H3,(H,36,39).
What are the key properties of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate?
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate has a molecular weight of 578.67 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 51041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).