Chemical ID: 5927998

Cc1cccc(c1)c2c(n3cccc(c3n2)OCc4ccccc4)NC(C)(C)C
Chemical ID:
5927998
Name [?]:
5-benzyloxy-8-(m-tolyl)-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccc(c1)c2c(n3cccc(c3n2)OCc4ccccc4)NC(C)(C)C
InChi [?]:
InChI=1/C25H27N3O/c1-18-10-8-13-20(16-18)22-24(27-25(2,3)4)28-15-9-14-21(23(28)26-22)29-17-19-11-6-5-7-12-19/h5-16,27H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,22,21,23,4,12,3,20,24,5,13,11,7,18,2,19,6,14,8,15,9,26,16,25,10,17/E:(2,3,4)(6,7)(11,12)/rA:29nCCCCCCCCCNCCCCCNOCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s9;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27N3O
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.7002
Area:607.669
Solvation:-3.49153
Coulombic:-35.3432
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:385.501
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.77
LogP (Chemaxon):5.77

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Descriptor Annotations

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