Chemical ID: 5980079

CCCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)NCCN(C)C
Chemical ID:
5980079
Name [?]:
N-(2-dimethylaminoethyl)-8-methyl-9-phenyl-5-propyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide
SMILES [?]:
CCCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)NCCN(C)C
InChi [?]:
InChI=1/C21H27N5O/c1-5-9-18-17(21(27)22-12-13-25(3)4)14-23-20-19(15(2)24-26(18)20)16-10-7-6-8-11-16/h6-8,10-11,14H,5,9,12-13H2,1-4H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,19,26,27,2,16,15,17,3,14,18,23,24,6,11,13,5,4,12,8,20,22,7,10,25,9,21/E:(3,4)(7,8)(10,11)/rA:27nCCCCCCNCNNCCCCCCCCCCONCCNCC/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s12;s13;d14;s15;d16;d13s17;s11;s5;d20;s20;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N5O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.1857
Area:609.329
Solvation:-3.04749
Coulombic:-37.8781
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:365.472
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.55
LogP (Chemaxon):2.53

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Descriptor Annotations

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