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Chemical ID: 5930178
Chemical ID:
5930178
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-phenylbutanoate
SMILES [?]:
CCC(c1ccccc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C29H31N3O2/c1-2-25(21-11-5-3-6-12-21)29(33)34-24-18-16-22(17-19-24)27-28(30-23-13-7-4-8-14-23)32-20-10-9-15-26(32)31-27/h3,5-6,9-12,15-20,23,25,30H,2,4,7-8,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,32,6,8,31,33,24,23,5,9,30,34,25,15,17,14,18,22,4,16,29,13,3,26,19,20,10,28,27,21,11,12/E:(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)/rA:34cCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s20;s21;d22;s23;d24;s21s25;s19d26;s20;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4032 |
Area: | 690.658 |
Solvation: | -2.86329 |
Coulombic: | -46.0886 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.01 |
LogP (Chemaxon): | 6.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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