Chemical ID: 5930595

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)C(C)C
Chemical ID:
5930595
Name [?]:
[3-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-methylpropanoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)C(C)C
InChi [?]:
InChI=1/C26H35N3O2/c1-17(2)24(30)31-20-11-9-10-19(15-20)22-23(28-26(7,8)16-25(4,5)6)29-13-12-18(3)14-21(29)27-22/h9-15,17,28H,16H2,1-8H3
InChi Info:
AuxInfo=1/0/N:30,31,1,17,18,19,13,14,22,21,23,3,4,7,25,15,29,2,20,24,6,9,10,27,16,12,8,11,5,28,26/E:(1,2)(4,5,6)(7,8)/rA:31nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H35N3O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.3776
Area:632.051
Solvation:-2.42369
Coulombic:-44.2534
Bond Count [?]
All:33
Single:25
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:421.575
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:7.11
LogP (Chemaxon):6.56

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Descriptor Annotations

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