2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid

C29H28N4O5 — CID 23523647

IUPAC2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid
SMILESCc1c2c(n(CCO)c(=O)/c1=C\C=C\C=C\c1ccc(N(C)CC(=O)O)cc1)=NN(c1ccccc1)C2=O
InChIInChI=1S/C29H28N4O5/c1-20-24(12-8-3-5-9-21-13-15-22(16-14-21)31(2)19-25(35)36)28(37)32(17-18-34)27-26(20)29(38)33(30-27)23-10-6-4-7-11-23/h3-16,34H,17-19H2,1-2H3,(H,35,36)/b8-3+,9-5+,24-12-
InChIKeyWNQGCSGCBXSFPF-QRDVUYQQSA-N
MW512.57 g/mol
LogP1.91
Rot. Bonds9

About 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid

2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid (PubChem CID 23523647) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid
PubChem CID23523647
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid
SMILESCc1c2c(n(CCO)c(=O)/c1=C\C=C\C=C\c1ccc(N(C)CC(=O)O)cc1)=NN(c1ccccc1)C2=O
InChIInChI=1S/C29H28N4O5/c1-20-24(12-8-3-5-9-21-13-15-22(16-14-21)31(2)19-25(35)36)28(37)32(17-18-34)27-26(20)29(38)33(30-27)23-10-6-4-7-11-23/h3-16,34H,17-19H2,1-2H3,(H,35,36)/b8-3+,9-5+,24-12-
InChIKeyWNQGCSGCBXSFPF-QRDVUYQQSA-N
XLogP1.91
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid with MolForge

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Related Compounds

5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
CID 59922838
(5Z)-5-[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-2-[4-(hydroperoxymethyl)phenyl]-7-[5-(hydroperoxymethyl)-2-pyridinyl]-4-phenylpyrazolo[3,4-b]pyridine-3,6-dione
CID 59956120
4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 22900572
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 23523670
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 23523676
2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid
CID 6052943
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione
CID 59956083
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-3,6-dioxo-7H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 135730288
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid?
The IUPAC name of 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid (CID 23523647) is 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid?
The canonical SMILES for 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid is Cc1c2c(n(CCO)c(=O)/c1=C\C=C\C=C\c1ccc(N(C)CC(=O)O)cc1)=NN(c1ccccc1)C2=O.
What is the InChIKey of 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid?
The InChIKey is WNQGCSGCBXSFPF-QRDVUYQQSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-20-24(12-8-3-5-9-21-13-15-22(16-14-21)31(2)19-25(35)36)28(37)32(17-18-34)27-26(20)29(38)33(30-27)23-10-6-4-7-11-23/h3-16,34H,17-19H2,1-2H3,(H,35,36)/b8-3+,9-5+,24-12-.
What are the key properties of 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid?
2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid has a molecular weight of 512.57 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid is sourced from PubChem (CID 23523647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).