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Chemical ID: 5930255

COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)c5c(n6ccccc6n5)NC7CCCCC7

Chemical ID:

5930255

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] adamantane-1-carboxylate

SMILES [?]:

COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)c5c(n6ccccc6n5)NC7CCCCC7

InChi [?]:

InChI=1/C31H37N3O3/c1-36-26-16-23(28-29(32-24-7-3-2-4-8-24)34-12-6-5-9-27(34)33-28)10-11-25(26)37-30(35)31-17-20-13-21(18-31)15-22(14-20)19-31/h5-6,9-12,16,20-22,24,32H,2-4,7-8,13-15,17-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,35,34,36,27,26,33,37,28,6,7,25,15,18,20,4,17,13,21,16,14,19,5,32,8,3,29,22,23,10,12,31,30,24,11,2,9/E:(3,4)(7,8)(13,14,15)(17,18,19)(20,21,22)/rA:37nCOCCCCCCOCOCCCCCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s5;d22;s23;s24;d25;s26;d27;s24s28;s22d29;s23;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₇N₃O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2353
Area:	709.561
Solvation:	-3.50369
Coulombic:	-52.6736

Bond Count [?]

All:	43
Single:	35
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	499.644
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.3
LogP (Chemaxon):	6.3

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