methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate

C33H35N5O5 — CID 67164168

IUPACmethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O5/c1-36-21-27(20-34-36)26-13-14-29(28(19-26)33(41)42-2)35-30(39)22-43-23-31(40)37-15-17-38(18-16-37)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19-21,32H,15-18,22-23H2,1-2H3,(H,35,39)
InChIKeyQPHHCLNTAXSUOC-UHFFFAOYSA-N
MW581.67 g/mol
LogP3.76
Rot. Bonds10

About methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate

methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate (PubChem CID 67164168) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate
PubChem CID67164168
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Namemethyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)ccc1NC(=O)COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H35N5O5/c1-36-21-27(20-34-36)26-13-14-29(28(19-26)33(41)42-2)35-30(39)22-43-23-31(40)37-15-17-38(18-16-37)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19-21,32H,15-18,22-23H2,1-2H3,(H,35,39)
InChIKeyQPHHCLNTAXSUOC-UHFFFAOYSA-N
XLogP3.76
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate (CID 67164168) is methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate is COC(=O)c1cc(-c2cnn(C)c2)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-(1-methylpyrazol-4-yl)benzoate?
The InChIKey is QPHHCLNTAXSUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-36-21-27(20-34-36)26-13-14-29(28(19-26)33(41)42-2)35-30(39)22-43-23-31(40)37-15-17-38(18-16-37)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19-21,32H,15-18,22-23H2,1-2H3,(H,35,39).
What are the key properties of methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate?
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate has a molecular weight of 581.67 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)benzoate is sourced from PubChem (CID 67164168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).