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Chemical ID: 5930677

CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

Chemical ID:

5930677

Name [?]:

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

SMILES [?]:

CCOC(=O)CCC(=O)Oc1ccccc1c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C28H37N3O4/c1-8-34-23(32)13-14-24(33)35-21-12-10-9-11-20(21)25-26(30-28(6,7)18-27(3,4)5)31-16-15-19(2)17-22(31)29-25/h9-12,15-17,30H,8,13-14,18H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,26,33,34,35,29,30,2,14,13,15,12,6,7,21,20,23,31,22,16,11,24,4,8,17,18,32,28,25,27,19,5,9,3,10/E:(3,4,5)(6,7)/rA:35nCCOCOCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s22;s18;s27;s28;s28;s28;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₃O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.178
Area:	706.492
Solvation:	-3.4843
Coulombic:	-60.8079

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.611
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.68
LogP (Chemaxon):	5.54

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