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Chemical ID: 5930669

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C4CCCC4

Chemical ID:

5930669

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] cyclopentanecarboxylate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C4CCCC4

InChi [?]:

InChI=1/C28H37N3O2/c1-19-15-16-31-23(17-19)29-24(25(31)30-28(5,6)18-27(2,3)4)21-13-9-10-14-22(21)33-26(32)20-11-7-8-12-20/h9-10,13-17,20,30H,7-8,11-12,18H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,31,32,22,23,30,33,21,24,3,4,7,15,2,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)(7,8)(11,12)/rA:33nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCC/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;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7089
Area:	640.361
Solvation:	-2.30014
Coulombic:	-44.9482

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.612
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.91
LogP (Chemaxon):	6.85

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