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Chemical ID: 3918401
Chemical ID:
3918401
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-8-(3,4-dimethoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCc3ccc4c(c3)OCO4)c5ccc(c(c5)OC)OC
InChi [?]:
InChI=1/C24H23N3O4/c1-15-8-9-27-22(10-15)26-23(17-5-7-18(28-2)20(12-17)29-3)24(27)25-13-16-4-6-19-21(11-16)31-14-30-19/h4-12,25H,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,14,23,15,24,3,4,7,18,27,12,20,2,13,22,25,16,26,17,6,9,10,11,8,5,30,28,21,19/rA:31nCCCCNCCNCCNCCCCCCCOCOCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s9;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08339 |
Area: | 638.965 |
Solvation: | -6.89075 |
Coulombic: | -54.3528 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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