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Chemical ID: 5930315

CCCCCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C

Chemical ID:

5930315

Name [?]:

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

SMILES [?]:

CCCCCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C27H37N3O2/c1-7-8-9-17-23(31)32-21-15-11-10-14-20(21)24-25(29-27(5,6)19-26(2,3)4)30-18-13-12-16-22(30)28-24/h10-16,18,29H,7-9,17,19H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,30,31,32,26,27,2,3,4,12,11,20,19,13,10,21,5,18,28,14,9,22,6,15,16,29,25,23,24,17,7,8/E:(2,3,4)(5,6)/rA:32nCCCCCCOOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;d18;s19;d20;s17s21;s15d22;s16;s24;s25;s25;s25;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₇N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8457
Area:	650.709
Solvation:	-2.42198
Coulombic:	-45.0622

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.602
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.17
LogP (Chemaxon):	6.72

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

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Chemical Mix	Source	External ID	Descriptor	Value