Chemical ID: 6745245

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)C(=O)OC)C(=O)OC(C)C
Chemical ID:
6745245
Name [?]:
isopropyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)C(=O)OC)C(=O)OC(C)C
InChi [?]:
InChI=1/C24H29NO5/c1-13(2)30-23(28)19-14(3)25-17-11-24(4,5)12-18(26)21(17)20(19)15-7-9-16(10-8-15)22(27)29-6/h7-11,13,20-21,25H,12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:29,30,1,13,14,24,16,20,17,19,10,8,28,2,15,18,11,6,3,4,5,21,25,9,12,7,22,26,23,27/E:(1,2)(4,5)(7,8)(9,10)/rA:30cCCCCCCOCCCCNCCCCCCCCCOOCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s6;s8;s9;s5d10;s2s11;s9;s9;s4;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s3;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H29NO5
All Atoms:59
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:11.4003
Area:597.672
Solvation:-3.54148
Coulombic:-58.1522
Bond Count [?]
All:32
Single:24
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:411.491
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.56
LogP (Chemaxon):2.16

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Descriptor Annotations

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