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Chemical ID: 3918432

Cc1ccc2nc(c(n2c1)NCc3ccc4c(c3)OCO4)c5ccc(cc5)OC

Chemical ID:

3918432

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-8-(4-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1ccc2nc(c(n2c1)NCc3ccc4c(c3)OCO4)c5ccc(cc5)OC

InChi [?]:

InChI=1/C23H21N3O3/c1-15-3-10-21-25-22(17-5-7-18(27-2)8-6-17)23(26(21)13-15)24-12-16-4-9-19-20(11-16)29-14-28-19/h3-11,13,24H,12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,3,14,23,27,24,26,15,4,18,12,10,20,2,13,22,25,16,17,5,7,8,11,6,9,28,21,19/E:(5,6)(7,8)/rA:29nCCCCCNCCNCNCCCCCCCOCOCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s7;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2161
Area:	605.071
Solvation:	-4.91067
Coulombic:	-48.1698

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	387.431
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.61
LogP (Chemaxon):	4.62

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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