methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate

C22H26N4O3 — CID 30125131

IUPACmethyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate
SMILESCCn1ncc2c(C(=O)NCCCCCC(=O)OC)cc(-c3ccccc3)nc21
InChIInChI=1S/C22H26N4O3/c1-3-26-21-18(15-24-26)17(14-19(25-21)16-10-6-4-7-11-16)22(28)23-13-9-5-8-12-20(27)29-2/h4,6-7,10-11,14-15H,3,5,8-9,12-13H2,1-2H3,(H,23,28)
InChIKeyOOIHRQQWBYGHII-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.58
Rot. Bonds9

About methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate

methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate (PubChem CID 30125131) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate
PubChem CID30125131
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate
SMILESCCn1ncc2c(C(=O)NCCCCCC(=O)OC)cc(-c3ccccc3)nc21
InChIInChI=1S/C22H26N4O3/c1-3-26-21-18(15-24-26)17(14-19(25-21)16-10-6-4-7-11-16)22(28)23-13-9-5-8-12-20(27)29-2/h4,6-7,10-11,14-15H,3,5,8-9,12-13H2,1-2H3,(H,23,28)
InChIKeyOOIHRQQWBYGHII-UHFFFAOYSA-N
XLogP3.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate (CID 30125131) is methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate is CCn1ncc2c(C(=O)NCCCCCC(=O)OC)cc(-c3ccccc3)nc21.
What is the InChIKey of methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate?
The InChIKey is OOIHRQQWBYGHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-26-21-18(15-24-26)17(14-19(25-21)16-10-6-4-7-11-16)22(28)23-13-9-5-8-12-20(27)29-2/h4,6-7,10-11,14-15H,3,5,8-9,12-13H2,1-2H3,(H,23,28).
What are the key properties of methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate?
methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate has a molecular weight of 394.48 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]hexanoate is sourced from PubChem (CID 30125131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).