Chemical ID: 3967100

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3c2non3)C(=O)OC
Chemical ID:
3967100
Name [?]:
isopropyl methyl 2,6-dimethyl-4-(8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3c2non3)C(=O)OC
InChi [?]:
InChI=1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
InChi Info:
AuxInfo=1/0/N:13,14,1,8,27,17,16,18,12,2,6,15,19,3,5,4,20,24,9,7,23,21,25,10,26,11,22/E:(1,2)/rA:27cCCCCCCNCCOOCCCCCCCCCNONCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s12;s4;d15;s16;d17;s18;s15s19;d20;s21;d19s22;s3;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N3O5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.0585
Area:525.785
Solvation:-3.08615
Coulombic:-51.9969
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:371.387
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.12
LogP (Chemaxon):0.67

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Descriptor Annotations

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