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Chemical ID: 4654158

CCCc1c2c(n[nH]1)OC(=C(C2c3ccc(c(c3)OC)OCCN4CCOCC4)C#N)N

Chemical ID:

4654158

Name [?]:

4-amino-2-[3-methoxy-4-(2-morpholinoethoxy)phenyl]-9-propyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile

SMILES [?]:

CCCc1c2c(n[nH]1)OC(=C(C2c3ccc(c(c3)OC)OCCN4CCOCC4)C#N)N

InChi [?]:

InChI=1/C23H29N5O4/c1-3-4-17-21-20(16(14-24)22(25)32-23(21)27-26-17)15-5-6-18(19(13-15)29-2)31-12-9-28-7-10-30-11-8-28/h5-6,13,20H,3-4,7-12,25H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,20,2,3,14,15,25,29,23,26,28,22,18,30,13,11,4,16,17,12,5,10,6,31,32,8,7,24,19,27,21,9/E:(7,8)(10,11)/rA:32cCCCCCCNNOCCCCCCCCCOCOCCNCCOCCCNN/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;d10;s5s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;s24;s25;s26;s27;s24s28;s11;t30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₅O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.70972
Area:	655.115
Solvation:	-8.66815
Coulombic:	-63.3707

Bond Count [?]

All:	35
Single:	28
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.508
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.38
LogP (Chemaxon):	2.28

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