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C₃₂H₃₉N₇O₄CAS 1847461-43-1585.71 g/mol

Alkene Amide Ester Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₃₂H₃₉N₇O₄
Molar mass: 585.71 g/mol
Exact mass: 585.3064 Da
logP: 5.08Crippen estimate
Polar surface area: 113.8 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 12

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

1847461-43-1

SMILES

CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC

InChIKey

AZSRSNUQCUDCGG-UHFFFAOYSA-N

InChI

InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.64 (s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.58 (s, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.40 (br s, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 6.91 (s, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 6.10 (s, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 5.22 (sept, J = 7.0 Hz, 1H), 3.80 (s, 3H), 3.65 (s, 3H), 3.60 (br s, 1H), 3.37 (t, J = 7.0 Hz, 2H), 2.88 (s, 3H), 2.81 (t, J = 7.0 Hz, 2H), 2.22 (s, 6H), 1.38 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.9, 171.8, 167.1, 166.3, 159.3, 145.5, 136.3, 136.2, 129.8, 128.3, 126.8, 123.1, 122.0, 120.8, 119.8, 117.0, 115.6, 115.5, 115.0, 111.4, 111.1, 99.3, 69.8, 62.7, 56.0, 50.8, 42.3, 33.2, 32.9, 21.9.

[M + H]+

[M + H]+ Calcd for C32H40N7O4 586.3136

[M + Na]+

[M + Na]+ Calcd for C32H39N7NaO4 608.2956

[M − H]−

[M − H]− Calcd for C32H38N7O4 584.2991

Elemental analysis

Anal. Calcd for C32H39N7O4: C, 65.62; H, 6.71; N, 16.74.