ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

C29H33N5O7 — CID 143698248

IUPACethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2)c1N1CCOC(COONOc2ccc(C)cc2)C1
InChIInChI=1S/C29H33N5O7/c1-4-37-29(35)26-15-30-28-25(16-31-34(28)17-21-7-11-22(36-3)12-8-21)27(26)33-13-14-38-24(18-33)19-39-41-32-40-23-9-5-20(2)6-10-23/h5-12,15-16,24,32H,4,13-14,17-19H2,1-3H3
InChIKeyNOBPPNNYGBCSKK-UHFFFAOYSA-N
MW563.61 g/mol
LogP3.63
Rot. Bonds12

About ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 143698248) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID143698248
Molecular FormulaC29H33N5O7
Molecular Weight563.61 g/mol
Exact Mass563.24
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2)c1N1CCOC(COONOc2ccc(C)cc2)C1
InChIInChI=1S/C29H33N5O7/c1-4-37-29(35)26-15-30-28-25(16-31-34(28)17-21-7-11-22(36-3)12-8-21)27(26)33-13-14-38-24(18-33)19-39-41-32-40-23-9-5-20(2)6-10-23/h5-12,15-16,24,32H,4,13-14,17-19H2,1-3H3
InChIKeyNOBPPNNYGBCSKK-UHFFFAOYSA-N
XLogP3.63
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methylcarbamic acid
CID 69197770
tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane
CID 143698269
ethyl 4-[2-(hydroxymethyl)morpholin-4-yl]-7,8-dimethylquinoline-3-carboxylate
CID 133368783
ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 53308887
ethyl 7-methoxy-4-piperazin-1-ylquinoline-3-carboxylate
CID 50877331
ethyl 1-methyl-4-[(3R)-3-methylsulfanylazepan-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 99624269
ethyl 1-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475795
methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 153351983
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
ethyl 5-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 174089462
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118623275
ethyl 2-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]acetate
CID 102567699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 143698248) is ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2Cc2ccc(OC)cc2)c1N1CCOC(COONOc2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NOBPPNNYGBCSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-4-37-29(35)26-15-30-28-25(16-31-34(28)17-21-7-11-22(36-3)12-8-21)27(26)33-13-14-38-24(18-33)19-39-41-32-40-23-9-5-20(2)6-10-23/h5-12,15-16,24,32H,4,13-14,17-19H2,1-3H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-4-[2-[[(4-methylphenoxy)amino]peroxymethyl]morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 143698248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).