Chemical ID: 6045587

CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC
Chemical ID:
6045587
Name [?]:
(1-benzyl-3-piperidyl) methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,37,22,21,23,27,14,20,24,26,28,13,15,30,18,17,2,6,19,25,29,12,3,5,4,34,9,7,16,31,35,10,32,33,36,11/E:(5,6)(9,10)(34,35)/CRV:31.5/rA:37cCCCCCCNCCOOCCCCNCCCCCCCCCCCCCCN+OO-COOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s13;s14;s15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s4;s25;d26;s27;d28;d25s29;s29;d31;s31;s3;d34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31N3O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:3
ZAP Information [?]
Total:9.42954
Area:715.933
Solvation:-8.46879
Coulombic:-68.6714
Bond Count [?]
All:40
Single:29
Double:11
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:505.562
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:4.36
LogP (Chemaxon):2.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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