5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol

C37H40ClN5O2 — CID 168882814

IUPAC5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol
SMILESC/C=C\C=C(\NC)c1cc(-c2cnc(C(C)C)c(O)c2)ccc1N.CC(C)c1ncc(-c2ccnc3c(Cl)cccc23)cc1O
InChIInChI=1S/C20H25N3O.C17H15ClN2O/c1-5-6-7-18(22-4)16-10-14(8-9-17(16)21)15-11-19(24)20(13(2)3)23-12-15;1-10(2)16-15(21)8-11(9-20-16)12-6-7-19-17-13(12)4-3-5-14(17)18/h5-13,22,24H,21H2,1-4H3;3-10,21H,1-2H3/b6-5-,18-7+;
InChIKeyKAOICTATWZAEHO-RZJDLHHPSA-N
MW622.21 g/mol
LogP9.08
Rot. Bonds7

About 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol

5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol (PubChem CID 168882814) has the molecular formula C37H40ClN5O2 and a molecular weight of 622.21 g/mol. Its IUPAC name is 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol.

Molecular Properties

Compound Name5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol
PubChem CID168882814
Molecular FormulaC37H40ClN5O2
Molecular Weight622.21 g/mol
Exact Mass621.29
IUPAC Name5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol
SMILESC/C=C\C=C(\NC)c1cc(-c2cnc(C(C)C)c(O)c2)ccc1N.CC(C)c1ncc(-c2ccnc3c(Cl)cccc23)cc1O
InChIInChI=1S/C20H25N3O.C17H15ClN2O/c1-5-6-7-18(22-4)16-10-14(8-9-17(16)21)15-11-19(24)20(13(2)3)23-12-15;1-10(2)16-15(21)8-11(9-20-16)12-6-7-19-17-13(12)4-3-5-14(17)18/h5-13,22,24H,21H2,1-4H3;3-10,21H,1-2H3/b6-5-,18-7+;
InChIKeyKAOICTATWZAEHO-RZJDLHHPSA-N
XLogP9.08
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-6-(4-((7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino)butyl)-3-hydroxypicolinaldehyde oxime
CID 135567444
5-[3-(3,5-Dimethylphenyl)-4-[4-(Methylamino)butyl]quinolin-6-Yl]pyridin-3-Ol
CID 126961336
AChE reactivator 2
CID 172916166
6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
CID 137091337
6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol;ethane
CID 145265468
6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]quinolin-8-ol
CID 145265469
2-[3-(3,5-Difluorophenyl)-4-[4-(2-hydroxyethylamino)piperidin-1-yl]quinolin-6-yl]-4-methylpyridin-3-ol
CID 145443469
6-[Bis(4-chlorophenyl)methyl]-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinolin-8-ol
CID 148636117
7-[(3-Chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol
CID 166764963
6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol
CID 169175799
6-(5-Chloro-2-fluorophenyl)-4-(quinolin-4-ylamino)pyridin-3-ol
CID 171620910
2-Chloro-6-fluoro-4-[4-[(1-methylpiperidin-4-yl)methylamino]quinolin-6-yl]phenol
CID 173619025

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol?
The IUPAC name of 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol (CID 168882814) is 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol.
What is the SMILES notation for 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol?
The canonical SMILES for 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol is C/C=C\C=C(\NC)c1cc(-c2cnc(C(C)C)c(O)c2)ccc1N.CC(C)c1ncc(-c2ccnc3c(Cl)cccc23)cc1O.
What is the InChIKey of 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol?
The InChIKey is KAOICTATWZAEHO-RZJDLHHPSA-N. The full InChI is InChI=1S/C20H25N3O.C17H15ClN2O/c1-5-6-7-18(22-4)16-10-14(8-9-17(16)21)15-11-19(24)20(13(2)3)23-12-15;1-10(2)16-15(21)8-11(9-20-16)12-6-7-19-17-13(12)4-3-5-14(17)18/h5-13,22,24H,21H2,1-4H3;3-10,21H,1-2H3/b6-5-,18-7+;.
What are the key properties of 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol?
5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol has a molecular weight of 622.21 g/mol, XLogP of 9.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[(1E,3Z)-1-(methylamino)penta-1,3-dienyl]phenyl]-2-propan-2-ylpyridin-3-ol;5-(8-chloroquinolin-4-yl)-2-propan-2-ylpyridin-3-ol is sourced from PubChem (CID 168882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).