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

C28H29N5O6 — CID 67802601

IUPACbut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide
SMILESCN(C)CCNC(=O)COc1ccc(-c2nn(-c3ccccc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H25N5O2.C4H4O4/c1-28(2)16-15-25-22(30)17-31-20-12-10-18(11-13-20)23-21-9-6-14-26-24(21)29(27-23)19-7-4-3-5-8-19;5-3(6)1-2-4(7)8/h3-14H,15-17H2,1-2H3,(H,25,30);1-2H,(H,5,6)(H,7,8)
InChIKeyZYRRXELLJHVUKE-UHFFFAOYSA-N
MW531.57 g/mol
LogP2.86
Rot. Bonds10

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

but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide (PubChem CID 67802601) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide
PubChem CID67802601
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Namebut-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide
SMILESCN(C)CCNC(=O)COc1ccc(-c2nn(-c3ccccc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H25N5O2.C4H4O4/c1-28(2)16-15-25-22(30)17-31-20-12-10-18(11-13-20)23-21-9-6-14-26-24(21)29(27-23)19-7-4-3-5-8-19;5-3(6)1-2-4(7)8/h3-14H,15-17H2,1-2H3,(H,25,30);1-2H,(H,5,6)(H,7,8)
InChIKeyZYRRXELLJHVUKE-UHFFFAOYSA-N
XLogP2.86
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine
CID 14796339
but-2-enedioic acid;3-[4-[1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67801004
2-[3-[4-[3-(dimethylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]-N-methylacetamide
CID 14796387
(Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67801988
N-[2-(dimethylamino)ethyl]-2-quinoxalin-6-yloxyacetamide
CID 51362730
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-2-phenoxyacetamide
CID 110442241
N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-diphenylpyrazolo[5,4-b]pyridin-6-yl)oxyacetamide
CID 50799254
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
N-benzyl-2-(4-methyl-1,3-diphenylpyrazolo[5,4-b]pyridin-6-yl)oxyacetamide
CID 50799160
ethyl 5-methyl-3-[4-[2-(3-methylbutylamino)-2-oxoethoxy]phenyl]-1-phenylpyrazole-4-carboxylate;3-methylpentan-1-ol
CID 156863433
N-[2-(dimethylamino)ethyl]-2-(2-trimethylsilylphenoxy)acetamide
CID 14468375
2-(4-methylphenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515704

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide?
The IUPAC name of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide (CID 67802601) is but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide.
What is the SMILES notation for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide?
The canonical SMILES for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide is CN(C)CCNC(=O)COc1ccc(-c2nn(-c3ccccc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide?
The InChIKey is ZYRRXELLJHVUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.C4H4O4/c1-28(2)16-15-25-22(30)17-31-20-12-10-18(11-13-20)23-21-9-6-14-26-24(21)29(27-23)19-7-4-3-5-8-19;5-3(6)1-2-4(7)8/h3-14H,15-17H2,1-2H3,(H,25,30);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide?
but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide has a molecular weight of 531.57 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[2-(dimethylamino)ethyl]-2-[4-(1-phenylpyrazolo[5,4-b]pyridin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 67802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).