bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate

C36H50N8O8 — CID 70454204

IUPACbis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
SMILESCc1c(NCCNCC(COc2ccccc2)OC(=O)C(=O)OC(CNCCNc2c(C)c(=O)n(C)n2C)COc2ccccc2)n(C)n(C)c1=O
InChIInChI=1S/C36H50N8O8/c1-25-31(41(3)43(5)33(25)45)39-19-17-37-21-29(23-49-27-13-9-7-10-14-27)51-35(47)36(48)52-30(24-50-28-15-11-8-12-16-28)22-38-18-20-40-32-26(2)34(46)44(6)42(32)4/h7-16,29-30,37-40H,17-24H2,1-6H3
InChIKeyOSALVUOFVTWEIA-UHFFFAOYSA-N
MW722.84 g/mol
LogP1.06
Rot. Bonds20

About bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate

bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate (PubChem CID 70454204) has the molecular formula C36H50N8O8 and a molecular weight of 722.84 g/mol. Its IUPAC name is bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
PubChem CID70454204
Molecular FormulaC36H50N8O8
Molecular Weight722.84 g/mol
Exact Mass722.38
IUPAC Namebis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
SMILESCc1c(NCCNCC(COc2ccccc2)OC(=O)C(=O)OC(CNCCNc2c(C)c(=O)n(C)n2C)COc2ccccc2)n(C)n(C)c1=O
InChIInChI=1S/C36H50N8O8/c1-25-31(41(3)43(5)33(25)45)39-19-17-37-21-29(23-49-27-13-9-7-10-14-27)51-35(47)36(48)52-30(24-50-28-15-11-8-12-16-28)22-38-18-20-40-32-26(2)34(46)44(6)42(32)4/h7-16,29-30,37-40H,17-24H2,1-6H3
InChIKeyOSALVUOFVTWEIA-UHFFFAOYSA-N
XLogP1.06
TPSA173.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 70454392
(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
CID 70584701
[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 142657995
[1-phenoxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 163634845
(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
CID 76959364
1-phenoxy-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 12818857
4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 88631166
2-[1-(2-methylphenoxy)-3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylamino]propan-2-yl]oxy-2-oxoacetic acid
CID 70527681
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-methylbenzamide
CID 70545546

Frequently Asked Questions

What is the IUPAC name of bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate?
The IUPAC name of bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate (CID 70454204) is bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate.
What is the SMILES notation for bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate?
The canonical SMILES for bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate is Cc1c(NCCNCC(COc2ccccc2)OC(=O)C(=O)OC(CNCCNc2c(C)c(=O)n(C)n2C)COc2ccccc2)n(C)n(C)c1=O.
What is the InChIKey of bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate?
The InChIKey is OSALVUOFVTWEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O8/c1-25-31(41(3)43(5)33(25)45)39-19-17-37-21-29(23-49-27-13-9-7-10-14-27)51-35(47)36(48)52-30(24-50-28-15-11-8-12-16-28)22-38-18-20-40-32-26(2)34(46)44(6)42(32)4/h7-16,29-30,37-40H,17-24H2,1-6H3.
What are the key properties of bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate?
bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate has a molecular weight of 722.84 g/mol, XLogP of 1.06, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate is sourced from PubChem (CID 70454204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).