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Chemical ID: 5930672

CCCCc1ccc(cc1)C(=O)Oc2ccccc2c3c(n4ccc(cc4n3)C)NC(C)(C)CC(C)(C)C

Chemical ID:

5930672

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] 4-butylbenzoate

SMILES [?]:

CCCCc1ccc(cc1)C(=O)Oc2ccccc2c3c(n4ccc(cc4n3)C)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C33H41N3O2/c1-8-9-12-24-15-17-25(18-16-24)31(37)38-27-14-11-10-13-26(27)29-30(35-33(6,7)22-32(3,4)5)36-20-19-23(2)21-28(36)34-29/h10-11,13-21,35H,8-9,12,22H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,29,36,37,38,32,33,2,3,17,16,4,18,15,6,10,7,9,24,23,26,34,25,5,8,19,14,27,20,21,11,35,31,28,30,22,12,13/E:(3,4,5)(6,7)(15,16)(17,18)/rA:38nCCCCCCCCCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s22;d23;s24;d25;s22s26;s20d27;s25;s21;s30;s31;s31;s31;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₄₁N₃O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	16.2808
Area:	738.386
Solvation:	-2.17885
Coulombic:	-48.3981

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.698
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	10.32
LogP (Chemaxon):	8.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value