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Chemical ID: 7334445
Chemical ID:
7334445
Name [?]:
N-(1,1-dimethylpropyl)-7-methyl-3-phenyl-9-(p-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide
SMILES [?]:
CCC(C)(C)NC(=O)c1cc(nc2c1c(nn2c3ccc(cc3)C)C)c4ccccc4
InChi [?]:
InChI=1/C26H28N4O/c1-6-26(4,5)28-25(31)21-16-22(19-10-8-7-9-11-19)27-24-23(21)18(3)29-30(24)20-14-12-17(2)13-15-20/h7-16H,6H2,1-5H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,24,25,4,5,2,29,28,30,27,31,20,22,19,23,10,21,15,26,18,9,11,14,13,7,3,12,6,16,17,8/E:(4,5)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCNCOCCCNCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s15;s11;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N4O |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5354 |
Area: | 644.585 |
Solvation: | -2.57921 |
Coulombic: | -35.0656 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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