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Chemical ID: 4827884

CCCOc1ccc(cc1OC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)C

Chemical ID:

4827884

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1OC)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)C

InChi [?]:

InChI=1/C24H25N5O3/c1-4-9-32-20-6-5-16(10-21(20)31-3)22-19-12-29(15(2)30)8-7-17(19)18(11-25)23(28)24(22,13-26)14-27/h5-7,10,19,22H,4,8-9,12,28H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,12,2,7,6,18,17,3,9,28,15,23,25,30,8,19,20,14,5,10,13,21,22,29,24,26,27,16,31,11,4/E:(13,14)(26,27)/rA:32cCCCOCCCCCCOCCCCNCCCCCCCNCNNCNCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;s15;s16;s17;s14d18;s19;d20;s13s21;s22;t23;s22;t25;s21;s20;t28;s16;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₅O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	9.11418
Area:	652.959
Solvation:	-7.20979
Coulombic:	-54.5454

Bond Count [?]

All:	34
Single:	25
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.487
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.86
LogP (Chemaxon):	0.41

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