ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6754296

CCOC(=O)C1=C(NC2=C(C1c3ccc[nH+]c3)C(=O)CC(C2)c4ccccc4)C

Chemical ID:

6754296

Name [?]:

ethyl 2-methyl-5-oxo-7-phenyl-4-(1H-pyridin-5-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC2=C(C1c3ccc[nH+]c3)C(=O)CC(C2)c4ccccc4)C

InChi [?]:

InChI=1/C24H24N2O3/c1-3-29-24(28)21-15(2)26-19-12-18(16-8-5-4-6-9-16)13-20(27)23(19)22(21)17-10-7-11-25-14-17/h4-11,14,18,22,26H,3,12-13H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,29,2,26,25,27,14,24,28,13,15,22,20,17,7,23,12,21,9,18,6,11,10,4,16,8,19,5,3/E:(5,6)(8,9)/rA:29cCCOCOCCNCCCCCCCN+CCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s9s21;s21;s23;d24;s25;d26;d23s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₂O₃₊
All Atoms:	54
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	-18.5755
Area:	583.837
Solvation:	-33.1714
Coulombic:	-31.9501

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	389.467
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.74
LogP (Chemaxon):	1.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value