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Chemical ID: 6044467

CC1CCCCN1CCCN2CC3=C(C2=O)C(NC(=O)N3CC=C)c4cccc(c4)Oc5ccccc5

Chemical ID:

6044467

Name [?]:

2-allyl-8-[3-(2-methyl-1-piperidyl)propyl]-5-(3-phenoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CC1CCCCN1CCCN2CC3=C(C2=O)C(NC(=O)N3CC=C)c4cccc(c4)Oc5ccccc5

InChi [?]:

InChI=1/C30H36N4O3/c1-3-16-34-26-21-33(19-10-18-32-17-8-7-11-22(32)2)29(35)27(26)28(31-30(34)36)23-12-9-15-25(20-23)37-24-13-5-4-6-14-24/h3-6,9,12-15,20,22,28H,1,7-8,10-11,16-19,21H2,2H3,(H,31,36)

InChi Info:

AuxInfo=1/1/N:24,1,23,35,34,36,4,5,27,9,3,26,33,37,28,22,6,8,10,30,12,2,25,32,29,13,14,17,15,19,18,7,11,21,16,20,31/E:(5,6)(13,14)/rA:37cCCCCCCNCCCNCCCCOCNCONCCCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;d13;s11s14;d15;s14;s17;s18;d19;s13s19;s21;s22;d23;s17;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₆N₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	3

ZAP Information [?]

Total:	14.5478
Area:	757.873
Solvation:	-4.39898
Coulombic:	-62.6764

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	500.632
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.76
LogP (Chemaxon):	2.52

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