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Chemical ID: 6766026

Chemical ID:

6766026

Name [?]:

methyl 2-[(2-ethyl-7-methyl-3,6-diazabicyclo[4.3.0]nona-7,9-dien-3-yl)carbonylamino]benzoate

SMILES [?]:

CCC1c2ccc(n2CCN1C(=O)Nc3ccccc3C(=O)OC)C

InChi [?]:

InChI=1/C19H23N3O3/c1-4-16-17-10-9-13(2)21(17)11-12-22(16)19(24)20-15-8-6-5-7-14(15)18(23)25-3/h5-10,16H,4,11-12H2,1-3H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,25,24,2,18,17,19,16,6,5,9,10,7,20,15,3,4,21,12,14,8,11,22,13,23/rA:25cCCCCCCCNCCNCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;s3s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₃O₃
All Atoms:	48
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2792
Area:	520.551
Solvation:	-2.73459
Coulombic:	-55.7538

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	341.404
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.15
LogP (Chemaxon):	3.3

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