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Chemical ID: 5930702

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OC(=O)C=Cc4ccccc4

Chemical ID:

5930702

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OC(=O)C=Cc4ccccc4

InChi [?]:

InChI=1/C32H37N3O3/c1-22-17-18-35-27(19-22)33-29(30(35)34-32(5,6)21-31(2,3)4)24-14-15-25(26(20-24)37-7)38-28(36)16-13-23-11-9-8-10-12-23/h8-20,34H,21H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,27,36,35,37,34,38,32,21,22,31,3,4,7,25,15,2,33,20,23,24,6,29,9,10,16,12,8,11,5,30,26,28/E:(2,3,4)(5,6)(9,10)(11,12)/rA:38nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCOCCCCCCCC/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;s24;s26;s23;s28;d29;s29;w31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₇N₃O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1119
Area:	735.534
Solvation:	-4.27649
Coulombic:	-53.2709

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.655
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	8.2
LogP (Chemaxon):	7.44

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