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Chemical ID: 5930146
Chemical ID:
5930146
Name [?]:
[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclopentanecarboxylate
SMILES [?]:
Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)C5CCCC5
InChi [?]:
InChI=1/C27H27N3O2/c1-19-10-9-17-30-25(19)29-24(26(30)28-18-20-11-3-2-4-12-20)22-15-7-8-16-23(22)32-27(31)21-13-5-6-14-21/h2-4,7-12,15-17,21,28H,5-6,13-14,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,30,31,21,22,4,3,14,18,29,32,20,23,5,12,2,13,28,19,24,9,7,10,26,11,8,6,27,25/E:(3,4)(5,6)(11,12)(13,14)/rA:32nCCCCCNCNCCNCCCCCCCCCCCCCOCOCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2203 |
Area: | 643.231 |
Solvation: | -2.86047 |
Coulombic: | -45.4102 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.06 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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