Chemical ID: 6010678

COc1ccc(cc1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)C=Cc4ccccc4)c5ccccc5
Chemical ID:
6010678
Name [?]:
N-(4-methoxyphenyl)-2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)C=Cc4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C31H32N4O4/c1-39-27-15-13-25(14-16-27)32-28(36)22-34-23-35(26-10-6-3-7-11-26)31(30(34)38)18-20-33(21-19-31)29(37)17-12-24-8-4-2-5-9-24/h2-17H,18-23H2,1H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,31,37,30,32,36,38,29,33,35,39,27,5,7,4,8,26,19,23,20,22,12,14,28,6,34,3,10,24,17,16,9,21,13,15,11,25,18,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)/rA:39cCOCCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s13s16;d17;s16;s19;s20;s21;s16s22;s21;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;s15;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H32N4O4
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.4486
Area:758.929
Solvation:-6.52463
Coulombic:-69.8531
Bond Count [?]
All:43
Single:30
Double:13
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:524.61
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.05
LogP (Chemaxon):4.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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