2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C29H36ClN7O4 — CID 175853296

IUPAC2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C(O)[C@@H](C)C4)c(C#N)cc3Cl)ccc2n(CCN(C)C)c1=O
InChIInChI=1S/C29H36ClN7O4/c1-17-14-36(15-18(2)26(17)39)28-20(13-31)11-22(30)27(34-28)33-21-6-7-23-19(10-21)12-24(41-16-25(38)32-3)29(40)37(23)9-8-35(4)5/h6-7,10-12,17-18,26,39H,8-9,14-16H2,1-5H3,(H,32,38)(H,33,34)/t17-,18+,26?
InChIKeyHDMGRUACELGBKA-PQJFKPCWSA-N
MW582.11 g/mol
LogP2.80
Rot. Bonds9

About 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 175853296) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID175853296
Molecular FormulaC29H36ClN7O4
Molecular Weight582.11 g/mol
Exact Mass581.25
IUPAC Name2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C(O)[C@@H](C)C4)c(C#N)cc3Cl)ccc2n(CCN(C)C)c1=O
InChIInChI=1S/C29H36ClN7O4/c1-17-14-36(15-18(2)26(17)39)28-20(13-31)11-22(30)27(34-28)33-21-6-7-23-19(10-21)12-24(41-16-25(38)32-3)29(40)37(23)9-8-35(4)5/h6-7,10-12,17-18,26,39H,8-9,14-16H2,1-5H3,(H,32,38)(H,33,34)/t17-,18+,26?
InChIKeyHDMGRUACELGBKA-PQJFKPCWSA-N
XLogP2.80
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.11
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 167458453
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 166077383
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
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-[6-[(3,6-dichloro-5-cyano-2-pyridinyl)amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxoquinolin-3-yl]oxyacetic acid
CID 167458355
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
CID 135137773
2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 166077845
5-chloro-2-[(3S,5R)-4,4-difluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[4-[3-hydroxy-3-(methylamino)propyl]-1-methyl-2,3-dioxoquinoxalin-6-yl]amino]pyridine-3-carbonitrile
CID 174184402
2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 171525960
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135137797
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 165380040

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 175853296) is 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C(O)[C@@H](C)C4)c(C#N)cc3Cl)ccc2n(CCN(C)C)c1=O.
What is the InChIKey of 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is HDMGRUACELGBKA-PQJFKPCWSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-17-14-36(15-18(2)26(17)39)28-20(13-31)11-22(30)27(34-28)33-21-6-7-23-19(10-21)12-24(41-16-25(38)32-3)29(40)37(23)9-8-35(4)5/h6-7,10-12,17-18,26,39H,8-9,14-16H2,1-5H3,(H,32,38)(H,33,34)/t17-,18+,26?.
What are the key properties of 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 582.11 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 175853296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).