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Chemical ID: 5929684

Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4cccc(c4)OC(=O)c5ccc6c(c5)OCO6

Chemical ID:

5929684

Name [?]:

[3-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] benzo[1,3]dioxole-5-carboxylate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4cccc(c4)OC(=O)c5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C29H23N3O4/c1-19-12-13-32-26(14-19)31-27(28(32)30-17-20-6-3-2-4-7-20)21-8-5-9-23(15-21)36-29(33)22-10-11-24-25(16-22)35-18-34-24/h2-16,30H,17-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,21,14,18,20,22,29,30,3,4,7,24,33,12,35,2,13,19,28,23,31,32,6,9,10,26,11,8,5,27,36,34,25/E:(3,4)(6,7)/rA:36nCCCCNCCNCCNCCCCCCCCCCCCCOCOCCCCCCOCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃N₃O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6547
Area:	727.272
Solvation:	-4.52709
Coulombic:	-61.6338

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	477.511
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.4
LogP (Chemaxon):	6.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value