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Chemical ID: 3918401

Cc1ccn2c(c1)nc(c2NCc3ccc4c(c3)OCO4)c5ccc(c(c5)OC)OC

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.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value