Chemical ID: 5930218

CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC4CCCCC4
Chemical ID:
5930218
Name [?]:
ethyl [2-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] butanedioate
SMILES [?]:
CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC4CCCCC4
InChi [?]:
InChI=1/C25H29N3O4/c1-2-31-22(29)15-16-23(30)32-20-13-7-6-12-19(20)24-25(26-18-10-4-3-5-11-18)28-17-9-8-14-21(28)27-24/h6-9,12-14,17-18,26H,2-5,10-11,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,14,13,22,21,28,32,15,12,23,6,7,20,27,16,11,24,4,8,17,18,26,25,19,5,9,3,10/E:(4,5)(10,11)/rA:32nCCOCOCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.3108
Area:675.0
Solvation:-3.56425
Coulombic:-60.5842
Bond Count [?]
All:35
Single:26
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:435.516
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.81
LogP (Chemaxon):4.19

Name Annotations

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Descriptor Annotations

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