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Chemical ID: 6044471

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)Cc5ccccn5

Chemical ID:

6044471

Name [?]:

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

SMILES [?]:

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)Cc5ccccn5

InChi [?]:

InChI=1/C27H24N4O3/c1-2-15-31-23-18-30(17-20-10-6-7-14-28-20)26(32)24(23)25(29-27(31)33)19-9-8-13-22(16-19)34-21-11-4-3-5-12-21/h2-14,16,25H,1,15,17-18H2,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,31,32,13,12,30,19,23,14,33,3,16,28,27,11,29,18,15,5,6,7,24,9,34,8,26,4,25,10,17/E:(4,5)(11,12)/rA:34cCCCNCCCNCOCCCCCCOCCCCCCCONCCCCCCCN/rB:d1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s20;d21;d18s22;s6;d24;s24;s5s26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8611
Area:	677.23
Solvation:	-5.0696
Coulombic:	-61.9343

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	452.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.77
LogP (Chemaxon):	2.33

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