Iwr-1-endo

C₂₅H₁₉N₃O₃CAS 1127442-82-3409.45 g/mol

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Alkene Amide Lactam

Properties

Molecular formula: C₂₅H₁₉N₃O₃
Molar mass: 409.45 g/mol
Exact mass: 409.1426 Da
logP: 3.80Crippen estimate
Polar surface area: 79.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3
Stereocentres: R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1127442-82-3

SMILES

C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6

InChIKey

ZGSXEXBYLJIOGF-ALFLXDJESA-N

InChI

InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.91 (dd, J = 4.2, 1.7 Hz, 1H), 8.14 (dd, J = 8.3, 1.7 Hz, 1H), 7.90 (d, J = 7.7 Hz, 2H), 7.82 (dd, J = 6.9, 1.4 Hz, 1H), 7.58 (d, J = 7.7 Hz, 2H), 7.52 (m, J = 8.1, 1.4 Hz, 1H), 7.45 (m, J = 8.1, 6.9 Hz, 1H), 7.40 (br s, 1H), 7.38 (dd, J = 8.3, 4.2 Hz, 1H), 5.66 (d, J = 6.8 Hz, 2H), 2.71 (d, J = 7.0 Hz, 2H), 2.55 (quint, J = 7.0 Hz, 2H), 1.82 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 179.8, 166.8, 150.3, 141.5, 140.2, 139.1, 135.9, 134.1, 129.0, 128.4, 127.4, 126.7, 123.3, 121.3, 121.0, 120.4, 55.1, 47.8, 36.4.

[M + H]+

[M + H]+ Calcd for C25H20N3O3 410.1499

[M + Na]+

[M + Na]+ Calcd for C25H19N3NaO3 432.1319

[M − H]−

[M − H]− Calcd for C25H18N3O3 408.1354

Elemental analysis

Anal. Calcd for C25H19N3O3: C, 73.34; H, 4.68; N, 10.26.