(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

C26H30N4O6 — CID 67837912

IUPAC(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1OCCN1CCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C22H26N4O2.C4H4O4/c27-22-26(15-16-28-22)14-13-24-9-5-18(6-10-24)20-19-4-2-1-3-17(19)7-11-25-12-8-23-21(20)25;5-3(6)1-2-4(7)8/h1-4,8,12H,5-7,9-11,13-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPQBMUEZHWLAEAR-WLHGVMLRSA-N
MW494.55 g/mol
LogP2.50
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one

(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 67837912) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID67837912
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1OCCN1CCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1
InChIInChI=1S/C22H26N4O2.C4H4O4/c27-22-26(15-16-28-22)14-13-24-9-5-18(6-10-24)20-19-4-2-1-3-17(19)7-11-25-12-8-23-21(20)25;5-3(6)1-2-4(7)8/h1-4,8,12H,5-7,9-11,13-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPQBMUEZHWLAEAR-WLHGVMLRSA-N
XLogP2.50
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 67837912) is (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is O=C(O)/C=C/C(=O)O.O=C1OCCN1CCN1CCC(=C2c3ccccc3CCn3ccnc32)CC1.
What is the InChIKey of (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PQBMUEZHWLAEAR-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N4O2.C4H4O4/c27-22-26(15-16-28-22)14-13-24-9-5-18(6-10-24)20-19-4-2-1-3-17(19)7-11-25-12-8-23-21(20)25;5-3(6)1-2-4(7)8/h1-4,8,12H,5-7,9-11,13-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
(E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 494.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67837912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).