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Chemical ID: 5974705

C=CCN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)CCN5CCCC5

Chemical ID:

5974705

Name [?]:

2-allyl-5-(3-benzyloxyphenyl)-8-(2-pyrrolidin-1-ylethyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

C=CCN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)CCN5CCCC5

InChi [?]:

InChI=1/C28H32N4O3/c1-2-13-32-24-19-31(17-16-30-14-6-7-15-30)27(33)25(24)26(29-28(32)34)22-11-8-12-23(18-22)35-20-21-9-4-3-5-10-21/h2-5,8-12,18,26H,1,6-7,13-17,19-20H2,(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,2,22,21,23,33,34,13,20,24,12,14,3,32,35,30,29,16,28,18,19,11,15,5,6,7,25,9,8,31,27,4,26,10,17/E:(4,5)(6,7)(9,10)(14,15)/rA:35cCCCNCCCNCOCCCCCCOCCCCCCCCONCCCNCCCC/rB:d1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s6;d25;s25;s5s27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2327
Area:	730.735
Solvation:	-5.03569
Coulombic:	-62.4514

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.579
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.73
LogP (Chemaxon):	2.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value