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

C29H37N3O5S — CID 139845695

IUPAC(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C29H37N3O5S/c1-20-26(30-29(38-20)31-11-14-36-15-12-31)10-13-37-25-8-6-21(7-9-25)16-24(28(34)35)17-27(33)32-18-22-4-2-3-5-23(22)19-32/h6-9,16,22-23H,2-5,10-15,17-19H2,1H3,(H,34,35)/b24-16+/t22-,23+
InChIKeyNNZPEHUHIJGZNM-UZFYWESVSA-N
MW539.70 g/mol
LogP4.42
Rot. Bonds9

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

(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid (PubChem CID 139845695) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
PubChem CID139845695
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C29H37N3O5S/c1-20-26(30-29(38-20)31-11-14-36-15-12-31)10-13-37-25-8-6-21(7-9-25)16-24(28(34)35)17-27(33)32-18-22-4-2-3-5-23(22)19-32/h6-9,16,22-23H,2-5,10-15,17-19H2,1H3,(H,34,35)/b24-16+/t22-,23+
InChIKeyNNZPEHUHIJGZNM-UZFYWESVSA-N
XLogP4.42
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid with MolForge

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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-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid (CID 139845695) is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]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-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid is Cc1sc(N2CCOCC2)nc1CCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1.
What is the InChIKey of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?
The InChIKey is NNZPEHUHIJGZNM-UZFYWESVSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-20-26(30-29(38-20)31-11-14-36-15-12-31)10-13-37-25-8-6-21(7-9-25)16-24(28(34)35)17-27(33)32-18-22-4-2-3-5-23(22)19-32/h6-9,16,22-23H,2-5,10-15,17-19H2,1H3,(H,34,35)/b24-16+/t22-,23+.
What are the key properties of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid?
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid has a molecular weight of 539.70 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 139845695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).