bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine

C24H32N4O9 — CID 67923199

IUPACbis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine
SMILESCCOCCn1c([C@@H]2CCCN(C)C2)nc2cccnc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N4O.2C4H4O4/c1-3-21-11-10-20-15(13-6-5-9-19(2)12-13)18-14-7-4-8-17-16(14)20;2*5-3(6)1-2-4(7)8/h4,7-8,13H,3,5-6,9-12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-;;/m1../s1
InChIKeyRCMMGSWKBXAIQM-VISMVFRMSA-N
MW520.54 g/mol
LogP1.70
Rot. Bonds9

About bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine

bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine (PubChem CID 67923199) has the molecular formula C24H32N4O9 and a molecular weight of 520.54 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine
PubChem CID67923199
Molecular FormulaC24H32N4O9
Molecular Weight520.54 g/mol
Exact Mass520.22
IUPAC Namebis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine
SMILESCCOCCn1c([C@@H]2CCCN(C)C2)nc2cccnc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H24N4O.2C4H4O4/c1-3-21-11-10-20-15(13-6-5-9-19(2)12-13)18-14-7-4-8-17-16(14)20;2*5-3(6)1-2-4(7)8/h4,7-8,13H,3,5-6,9-12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-;;/m1../s1
InChIKeyRCMMGSWKBXAIQM-VISMVFRMSA-N
XLogP1.70
TPSA192.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(but-2-enedioic acid);3-(2-ethoxyethyl)-2-[4-(4-methylpiperazin-1-yl)butyl]imidazo[4,5-b]pyridine
CID 67896497
3-(3-methoxypropyl)-2-(1-methylpyrrolidin-3-yl)imidazo[4,5-b]pyridine
CID 117160046
3-methyl-2-(1-methylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 117162037
2-(1-methylpiperidin-3-yl)-3-(oxolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117161818
2-(1-ethylpiperidin-3-yl)-3-(3-methoxypropyl)imidazo[4,5-b]pyridine
CID 117161749
3-(furan-2-ylmethyl)-2-(1-methylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 117162140
3-cyclopentyl-1-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 53191211
(2-ethoxyphenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
CID 53191203
(2-ethoxyphenyl)-[(3R)-3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
CID 95110202
[(3S)-3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 95110214
2-[2-(1-propan-2-ylpiperidin-3-yl)imidazo[4,5-b]pyridin-3-yl]ethanol
CID 117161760
1-[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 95110122

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine?
The IUPAC name of bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine (CID 67923199) is bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine?
The canonical SMILES for bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine is CCOCCn1c([C@@H]2CCCN(C)C2)nc2cccnc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine?
The InChIKey is RCMMGSWKBXAIQM-VISMVFRMSA-N. The full InChI is InChI=1S/C16H24N4O.2C4H4O4/c1-3-21-11-10-20-15(13-6-5-9-19(2)12-13)18-14-7-4-8-17-16(14)20;2*5-3(6)1-2-4(7)8/h4,7-8,13H,3,5-6,9-12H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t13-;;/m1../s1.
What are the key properties of bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine?
bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine has a molecular weight of 520.54 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);3-(2-ethoxyethyl)-2-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 67923199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).