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Chemical ID: 5930648

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4

Chemical ID:

5930648

Name [?]:

[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] benzoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4

InChi [?]:

InChI=1/C29H33N3O2/c1-20-16-17-32-24(18-20)30-25(26(32)31-29(5,6)19-28(2,3)4)22-14-10-11-15-23(22)34-27(33)21-12-8-7-9-13-21/h7-18,31H,19H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,32,31,33,22,23,30,34,21,24,3,4,7,15,2,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)(8,9)(12,13)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₃N₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8396
Area:	640.777
Solvation:	-2.17977
Coulombic:	-47.61

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	455.591
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.28
LogP (Chemaxon):	7.1

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

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

Chemical Mix	Source	External ID	Descriptor	Value