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Chemical ID: 5980038

CCCc1c(cnc2n1nc(c2)c3ccccc3)C(=O)NCCc4ccc(c(c4)OC)OC

Chemical ID:

5980038

Name [?]:

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-phenyl-5-propyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

CCCc1c(cnc2n1nc(c2)c3ccccc3)C(=O)NCCc4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C26H28N4O3/c1-4-8-22-20(17-28-25-16-21(29-30(22)25)19-9-6-5-7-10-19)26(31)27-14-13-18-11-12-23(32-2)24(15-18)33-3/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,33,31,2,16,15,17,3,14,18,25,26,23,22,29,12,6,24,13,5,11,4,27,28,8,19,21,7,10,9,20,32,30/E:(6,7)(9,10)/rA:33nCCCCCCNCNNCCCCCCCCCONCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s11;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₄O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2086
Area:	709.388
Solvation:	-6.52605
Coulombic:	-47.3249

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.526
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.98
LogP (Chemaxon):	4.3

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