[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane

C49H50Cl2N6O6 — CID 159513678

IUPAC[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
SMILESC.CC(=O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.CC(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C24H24ClN3O3.C24H22ClN3O3.CH4/c2*1-15(29)23-12-16(4-7-27-23)18-10-19(14-26-13-18)21-3-2-17(11-22(21)25)24(31)28-8-5-20(30)6-9-28;/h2-4,7,10-15,20,29-30H,5-6,8-9H2,1H3;2-4,7,10-14,20,30H,5-6,8-9H2,1H3;1H4
InChIKeyMAXKRBSRCZCNSQ-UHFFFAOYSA-N
MW889.88 g/mol
LogP9.01
Rot. Bonds8

About [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane

[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane (PubChem CID 159513678) has the molecular formula C49H50Cl2N6O6 and a molecular weight of 889.88 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
PubChem CID159513678
Molecular FormulaC49H50Cl2N6O6
Molecular Weight889.88 g/mol
Exact Mass888.32
IUPAC Name[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
SMILESC.CC(=O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.CC(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C24H24ClN3O3.C24H22ClN3O3.CH4/c2*1-15(29)23-12-16(4-7-27-23)18-10-19(14-26-13-18)21-3-2-17(11-22(21)25)24(31)28-8-5-20(30)6-9-28;/h2-4,7,10-15,20,29-30H,5-6,8-9H2,1H3;2-4,7,10-14,20,30H,5-6,8-9H2,1H3;1H4
InChIKeyMAXKRBSRCZCNSQ-UHFFFAOYSA-N
XLogP9.01
TPSA169.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.88
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-[2-Tert-butyl-5-[1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethoxy]-4-pyridinyl]-4-fluoro-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 156077591
[3-Chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 157948507
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3,3-difluoro-4-hydroxy-4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3,3-difluoro-4-methylidenepiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3,3-difluoro-4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 159840233
9-[2-(3-Chlorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one;9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 69861377
9-[2-(3-chlorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one;9-[(2S)-2-hydroxy-2-phenylethyl]-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 69861378
[3-Chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350910
[3-Chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350947
[3-Chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350980
[3-Chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350983
[3-Chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350996
1-[4-[5-[2-Chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone
CID 155756109
[3-Chloro-4-[5-[2-(2-methyl-1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 156066745

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?
The IUPAC name of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane (CID 159513678) is [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane.
What is the SMILES notation for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?
The canonical SMILES for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane is C.CC(=O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.CC(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.
What is the InChIKey of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?
The InChIKey is MAXKRBSRCZCNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3.C24H22ClN3O3.CH4/c2*1-15(29)23-12-16(4-7-27-23)18-10-19(14-26-13-18)21-3-2-17(11-22(21)25)24(31)28-8-5-20(30)6-9-28;/h2-4,7,10-15,20,29-30H,5-6,8-9H2,1H3;2-4,7,10-14,20,30H,5-6,8-9H2,1H3;1H4.
What are the key properties of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?
[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane has a molecular weight of 889.88 g/mol, XLogP of 9.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane is sourced from PubChem (CID 159513678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).