Chemical ID: 7334445

CCC(C)(C)NC(=O)c1cc(nc2c1c(nn2c3ccc(cc3)C)C)c4ccccc4
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

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Descriptor Annotations

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