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Chemical ID: 4826606

CCCOc1ccc(cc1OCC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)C

Chemical ID:

4826606

Name [?]:

2-acetyl-6-amino-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

SMILES [?]:

CCCOc1ccc(cc1OCC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)C

InChi [?]:

InChI=1/C25H27N5O3/c1-4-10-33-21-7-6-17(11-22(21)32-5-2)23-20-13-30(16(3)31)9-8-18(20)19(12-26)24(29)25(23,14-27)15-28/h6-8,11,20,23H,4-5,9-10,13,29H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,13,33,2,12,7,6,19,18,3,9,29,16,24,26,31,8,20,21,15,5,10,14,22,23,30,25,27,28,17,32,11,4/E:(14,15)(27,28)/rA:33cCCCOCCCCCCOCCCCCNCCCCCCCNCNNCNCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;s16;s17;s18;s15d19;s20;d21;s14s22;s23;t24;s23;t26;s22;s21;t29;s17;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₅O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	9.90301
Area:	681.42
Solvation:	-7.1325
Coulombic:	-54.8144

Bond Count [?]

All:	35
Single:	26
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.514
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.28
LogP (Chemaxon):	0.75

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