(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one

C21H22N4O6 — CID 86736079

IUPAC(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=c1n(CC2CNCCO2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C17H18N4O2.C4H4O4/c22-17-20(12-14-11-18-9-10-23-14)16-15(7-4-8-19-16)21(17)13-5-2-1-3-6-13;5-3(6)1-2-4(7)8/h1-8,14,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLPXOKWVJNYWQIK-BTJKTKAUSA-N
MW426.43 g/mol
LogP0.89
Rot. Bonds5

About (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one

(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one (PubChem CID 86736079) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one
PubChem CID86736079
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=c1n(CC2CNCCO2)c2ncccc2n1-c1ccccc1
InChIInChI=1S/C17H18N4O2.C4H4O4/c22-17-20(12-14-11-18-9-10-23-14)16-15(7-4-8-19-16)21(17)13-5-2-1-3-6-13;5-3(6)1-2-4(7)8/h1-8,14,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLPXOKWVJNYWQIK-BTJKTKAUSA-N
XLogP0.89
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

3-[(4-benzylmorpholin-2-yl)methyl]-1-phenylimidazo[4,5-b]pyridin-2-one;hydrochloride
CID 70601730
(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
CID 6449225
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395
1-(morpholin-2-ylmethyl)cinnolin-4-one
CID 64535063
(Z)-but-2-enedioic acid;(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 67598234
but-2-enedioic acid;2-[(2,6-dichlorophenyl)methoxymethyl]morpholine
CID 70455106
2-morpholin-2-yl-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide;dihydrochloride
CID 119846885
N-methyl-2-morpholin-2-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 66426851
2-morpholin-2-yl-N-pyrimidin-2-ylacetamide
CID 66435900
2-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]morpholine
CID 66434375
(E)-3-[4-[(2-morpholin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115342291
(2S)-2-[[5-(2-methylprop-1-enyl)-4-phenylimidazol-1-yl]methyl]morpholine
CID 95123859

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one (CID 86736079) is (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one is O=C(O)/C=C\C(=O)O.O=c1n(CC2CNCCO2)c2ncccc2n1-c1ccccc1.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one?
The InChIKey is LPXOKWVJNYWQIK-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H18N4O2.C4H4O4/c22-17-20(12-14-11-18-9-10-23-14)16-15(7-4-8-19-16)21(17)13-5-2-1-3-6-13;5-3(6)1-2-4(7)8/h1-8,14,18H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one?
(Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one has a molecular weight of 426.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(morpholin-2-ylmethyl)-1-phenylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 86736079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).