Icg-001

C₃₃H₃₂N₄O₄CAS 847591-62-2548.64 g/mol

Open in Covalent MOL file

Amide Lactam Phenol Urea

Properties

Molecular formula: C₃₃H₃₂N₄O₄
Molar mass: 548.64 g/mol
Exact mass: 548.2424 Da
logP: 4.27Crippen estimate
Polar surface area: 93.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6
Stereocentres: S, 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

847591-62-2

SMILES

C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6

InChIKey

HQWTUOLCGKIECB-XZWHSSHBSA-N

InChI

InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.47 (m, J = 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 7.10 (d, J = 7.7 Hz, 2H), 6.74 (d, J = 7.7 Hz, 2H), 5.60 (t, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.00 (br t, J = 5.0 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.37 (s, 2H), 4.37 (d, J = 5.0 Hz, 2H), 3.80 (t, J = 7.0 Hz, 2H), 3.72 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 2.46 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.4, 170.1, 158.6, 152.5, 143.2, 142.8, 136.7, 133.6, 132.2, 129.2, 128.4, 128.0, 128.0, 127.0, 126.6, 126.2, 125.9, 125.9, 125.9, 124.5, 115.5, 79.5, 59.0, 55.3, 51.7, 44.8, 38.1, 37.5, 29.6.

[M + H]+

[M + H]+ Calcd for C33H33N4O4 549.2496

[M + Na]+

[M + Na]+ Calcd for C33H32N4NaO4 571.2316

[M − H]−

[M − H]− Calcd for C33H31N4O4 547.2351

Elemental analysis

Anal. Calcd for C33H32N4O4: C, 72.24; H, 5.88; N, 10.21.