(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid

C30H33N3O5 — CID 139845637

IUPAC(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cn1
InChIInChI=1S/C30H33N3O5/c1-20-26(32-29(38-20)22-7-3-2-4-8-22)13-14-37-27-12-11-21(17-31-27)15-25(30(35)36)16-28(34)33-18-23-9-5-6-10-24(23)19-33/h2-4,7-8,11-12,15,17,23-24H,5-6,9-10,13-14,16,18-19H2,1H3,(H,35,36)/b25-15+/t23-,24+
InChIKeyXZYWPQKYMRMQIT-MUCKSBDESA-N
MW515.61 g/mol
LogP5.17
Rot. Bonds9

About (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid

(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid (PubChem CID 139845637) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid
PubChem CID139845637
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cn1
InChIInChI=1S/C30H33N3O5/c1-20-26(32-29(38-20)22-7-3-2-4-8-22)13-14-37-27-12-11-21(17-31-27)15-25(30(35)36)16-28(34)33-18-23-9-5-6-10-24(23)19-33/h2-4,7-8,11-12,15,17,23-24H,5-6,9-10,13-14,16,18-19H2,1H3,(H,35,36)/b25-15+/t23-,24+
InChIKeyXZYWPQKYMRMQIT-MUCKSBDESA-N
XLogP5.17
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid with MolForge

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Related Compounds

PD-0333941
CID 10134976
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
Phenylpropanoic acid derivative, 28
CID 44263416
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10346786
1-(5-(4-Methoxypyridin-2-yl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110651
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
Phenylpropanoic acid derivative, 75
CID 44263428
(3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 9893080
(3R,4S)-1-ethoxycarbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 9982519

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid (CID 139845637) is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cn1.
What is the InChIKey of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid?
The InChIKey is XZYWPQKYMRMQIT-MUCKSBDESA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20-26(32-29(38-20)22-7-3-2-4-8-22)13-14-37-27-12-11-21(17-31-27)15-25(30(35)36)16-28(34)33-18-23-9-5-6-10-24(23)19-33/h2-4,7-8,11-12,15,17,23-24H,5-6,9-10,13-14,16,18-19H2,1H3,(H,35,36)/b25-15+/t23-,24+.
What are the key properties of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid?
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid has a molecular weight of 515.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pyridinyl]methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 139845637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).