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Chemical ID: 5408862

Cc1ccc(cc1)NC(=O)c2cc(nc3c2c(nn3c4ccc(cc4)C)C)c5cccnc5

Chemical ID:

5408862

Name [?]:

7-methyl-N,9-bis(p-tolyl)-3-(3-pyridyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2cc(nc3c2c(nn3c4ccc(cc4)C)C)c5cccnc5

InChi [?]:

InChI=1/C27H23N5O/c1-17-6-10-21(11-7-17)29-27(33)23-15-24(20-5-4-14-28-16-20)30-26-25(23)19(3)31-32(26)22-12-8-18(2)9-13-22/h4-16H,1-3H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,26,27,30,29,3,7,22,24,4,6,21,25,31,12,33,2,23,17,28,5,20,11,13,16,15,9,32,8,14,18,19,10/E:(6,7)(8,9)(10,11)(12,13)/rA:33nCCCCCCCNCOCCCNCCCNNCCCCCCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;s17;s13;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₅O
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.103
Area:	669.269
Solvation:	-3.62873
Coulombic:	-37.4195

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	433.505
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.76
LogP (Chemaxon):	5.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value