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Chemical ID: 5733595

c1ccc(cc1)C[NH+]2CCC(CC2)C3(CCC(=NC3=O)O)c4ccccc4

Chemical ID:

5733595

Name [?]:

3-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-6-hydroxy-3-phenyl-4,5-dihydropyridin-2-one

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(CC2)C3(CCC(=NC3=O)O)c4ccccc4

InChi [?]:

InChI=1/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,25,2,6,24,26,3,5,23,27,16,10,12,15,9,13,7,4,22,11,17,19,14,18,8,21,20/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:27cCCCCCCCN+CCCCCCCCCNCOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s14s18;d19;s17;s14;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₂O₂₊
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.8601
Area:	556.043
Solvation:	-32.7612
Coulombic:	-3.16115

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	363.473
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.77
LogP (Chemaxon):	3.7

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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