but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine

C28H28N4O6 — CID 67800771

IUPACbut-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine
SMILESO=C(O)C=CC(=O)O.c1ccc(-c2nn(-c3cccc(OCCN4CCOCC4)c3)c3ncccc23)cc1
InChIInChI=1S/C24H24N4O2.C4H4O4/c1-2-6-19(7-3-1)23-22-10-5-11-25-24(22)28(26-23)20-8-4-9-21(18-20)30-17-14-27-12-15-29-16-13-27;5-3(6)1-2-4(7)8/h1-11,18H,12-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCXHAFESBEKOMFP-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.51
Rot. Bonds8

About but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine

but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine (PubChem CID 67800771) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine
PubChem CID67800771
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Namebut-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine
SMILESO=C(O)C=CC(=O)O.c1ccc(-c2nn(-c3cccc(OCCN4CCOCC4)c3)c3ncccc23)cc1
InChIInChI=1S/C24H24N4O2.C4H4O4/c1-2-6-19(7-3-1)23-22-10-5-11-25-24(22)28(26-23)20-8-4-9-21(18-20)30-17-14-27-12-15-29-16-13-27;5-3(6)1-2-4(7)8/h1-11,18H,12-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCXHAFESBEKOMFP-UHFFFAOYSA-N
XLogP3.51
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpyrazol-5-amine
CID 161408608
(Z)-but-2-enedioic acid;4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine
CID 52952977
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982
but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide
CID 67802601
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 48626554
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
1-[1-(3-chlorophenyl)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277368
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
3-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 139651729
4-(2-morpholin-4-ylethoxy)-2-phenylpyridine-3-carboxamide
CID 175950070

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine?
The IUPAC name of but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine (CID 67800771) is but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine.
What is the SMILES notation for but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine?
The canonical SMILES for but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine is O=C(O)C=CC(=O)O.c1ccc(-c2nn(-c3cccc(OCCN4CCOCC4)c3)c3ncccc23)cc1.
What is the InChIKey of but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine?
The InChIKey is CXHAFESBEKOMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C4H4O4/c1-2-6-19(7-3-1)23-22-10-5-11-25-24(22)28(26-23)20-8-4-9-21(18-20)30-17-14-27-12-15-29-16-13-27;5-3(6)1-2-4(7)8/h1-11,18H,12-17H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine?
but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine has a molecular weight of 516.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[2-[3-(3-phenylpyrazolo[5,4-b]pyridin-1-yl)phenoxy]ethyl]morpholine is sourced from PubChem (CID 67800771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).