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Chemical ID: 5930666

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccc5ccccc5c4

Chemical ID:

5930666

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] naphthalene-2-carboxylate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccc5ccccc5c4

InChi [?]:

InChI=1/C33H35N3O2/c1-22-17-18-36-28(19-22)34-29(30(36)35-33(5,6)21-32(2,3)4)26-13-9-10-14-27(26)38-31(37)25-16-15-23-11-7-8-12-24(23)20-25/h7-20,35H,21H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,34,35,22,23,33,36,21,24,31,30,3,4,7,38,15,2,32,37,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)/rA:38nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCCCCC/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;s25;s26;d27;s27;s29;d30;s31;s32;d33;s34;d35;d32s36;d29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₅N₃O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.1189
Area:	699.957
Solvation:	-2.38004
Coulombic:	-48.1538

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	505.65
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	9.54
LogP (Chemaxon):	8.1

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