2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane

C57H78Cl2N10O9 — CID 162123860

IUPAC2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane
SMILESC.CN(C)CCO.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)OCCN(C)C)c(=O)n4C)n2)C1
InChIInChI=1S/C28H36ClN5O4.C24H27ClN4O4.C4H11NO.CH4/c1-18-10-19(2)16-34(15-18)28-30-14-22(29)23(31-28)12-20-6-7-24-21(11-20)13-25(27(36)33(24)5)38-17-26(35)37-9-8-32(3)4;1-14-6-15(2)12-29(11-14)24-26-10-18(25)19(27-24)8-16-4-5-20-17(7-16)9-21(23(32)28(20)3)33-13-22(30)31;1-5(2)3-4-6;/h6-7,11,13-14,18-19H,8-10,12,15-17H2,1-5H3;4-5,7,9-10,14-15H,6,8,11-13H2,1-3H3,(H,30,31);6H,3-4H2,1-2H3;1H4/t18-,19+;14-,15+;;
InChIKeyZHTRUTIBTDZCCK-OWKWCSAMSA-N
MW1118.22 g/mol
LogP7.23
Rot. Bonds17

About 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane

2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane (PubChem CID 162123860) has the molecular formula C57H78Cl2N10O9 and a molecular weight of 1118.22 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane
PubChem CID162123860
Molecular FormulaC57H78Cl2N10O9
Molecular Weight1118.22 g/mol
Exact Mass1116.53
IUPAC Name2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane
SMILESC.CN(C)CCO.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)OCCN(C)C)c(=O)n4C)n2)C1
InChIInChI=1S/C28H36ClN5O4.C24H27ClN4O4.C4H11NO.CH4/c1-18-10-19(2)16-34(15-18)28-30-14-22(29)23(31-28)12-20-6-7-24-21(11-20)13-25(27(36)33(24)5)38-17-26(35)37-9-8-32(3)4;1-14-6-15(2)12-29(11-14)24-26-10-18(25)19(27-24)8-16-4-5-20-17(7-16)9-21(23(32)28(20)3)33-13-22(30)31;1-5(2)3-4-6;/h6-7,11,13-14,18-19H,8-10,12,15-17H2,1-5H3;4-5,7,9-10,14-15H,6,8,11-13H2,1-3H3,(H,30,31);6H,3-4H2,1-2H3;1H4/t18-,19+;14-,15+;;
InChIKeyZHTRUTIBTDZCCK-OWKWCSAMSA-N
XLogP7.23
TPSA210.81 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.22
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide
CID 158803482
2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 158128741
2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 160904891
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 159462511
2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 148759191
2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 161315577
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 157201457
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
2-morpholin-4-ylethyl 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetate
CID 135137785
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 159927973
2-[6-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137929

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane?
The IUPAC name of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane (CID 162123860) is 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane.
What is the SMILES notation for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane?
The canonical SMILES for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane is C.CN(C)CCO.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)C1.C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)OCCN(C)C)c(=O)n4C)n2)C1.
What is the InChIKey of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane?
The InChIKey is ZHTRUTIBTDZCCK-OWKWCSAMSA-N. The full InChI is InChI=1S/C28H36ClN5O4.C24H27ClN4O4.C4H11NO.CH4/c1-18-10-19(2)16-34(15-18)28-30-14-22(29)23(31-28)12-20-6-7-24-21(11-20)13-25(27(36)33(24)5)38-17-26(35)37-9-8-32(3)4;1-14-6-15(2)12-29(11-14)24-26-10-18(25)19(27-24)8-16-4-5-20-17(7-16)9-21(23(32)28(20)3)33-13-22(30)31;1-5(2)3-4-6;/h6-7,11,13-14,18-19H,8-10,12,15-17H2,1-5H3;4-5,7,9-10,14-15H,6,8,11-13H2,1-3H3,(H,30,31);6H,3-4H2,1-2H3;1H4/t18-,19+;14-,15+;;.
What are the key properties of 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane?
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane has a molecular weight of 1118.22 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane is sourced from PubChem (CID 162123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).