(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one

C20H22Cl2N2O3 — CID 58649130

IUPAC(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(c2ccccn2)C1)OC
InChIInChI=1S/C20H22Cl2N2O3/c1-26-19(27-2)12-20(14-6-7-15(21)16(22)11-14)9-8-18(25)24(13-20)17-5-3-4-10-23-17/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t20-/m1/s1
InChIKeyFYJCMPYZMZRQLK-HXUWFJFHSA-N
MW409.31 g/mol
LogP4.46
Rot. Bonds6

About (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one

(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one (PubChem CID 58649130) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one
PubChem CID58649130
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one
SMILESCOC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(c2ccccn2)C1)OC
InChIInChI=1S/C20H22Cl2N2O3/c1-26-19(27-2)12-20(14-6-7-15(21)16(22)11-14)9-8-18(25)24(13-20)17-5-3-4-10-23-17/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t20-/m1/s1
InChIKeyFYJCMPYZMZRQLK-HXUWFJFHSA-N
XLogP4.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 22061388
(5S)-5-(3,4-dichlorophenyl)-1-pyridin-2-yl-5-[2-(2-pyridin-4-yloxyethylamino)ethyl]piperidin-2-one
CID 58649102
N-[1-[2-[3-(3,4-dichlorophenyl)-6-oxo-1-pyridin-2-ylpiperidin-3-yl]ethyl]pyrrolidin-3-yl]-N-methylacetamide
CID 21030043
(5S)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 58649183
N-[1-[2-[(3R)-3-(3,4-dichlorophenyl)-6-oxo-1-pyridin-2-ylpiperidin-3-yl]ethyl]piperidin-4-yl]benzenesulfonamide
CID 142254529
2-[(3S)-3-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-6-oxopiperidin-3-yl]acetaldehyde
CID 58649119
5-(3,4-dichlorophenyl)-5-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
CID 22061350
(5S)-5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 58649164
5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061319
3,4-dichloro-1-pyridin-2-yl-2H-pyrrol-5-one
CID 20820538
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
CID 54160351
6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-pyridin-2-yl-2,6,9-triazaspiro[4.5]decane-3,7,10-trione
CID 146425889

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one?
The IUPAC name of (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one (CID 58649130) is (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one?
The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one is COC(C[C@]1(c2ccc(Cl)c(Cl)c2)CCC(=O)N(c2ccccn2)C1)OC.
What is the InChIKey of (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one?
The InChIKey is FYJCMPYZMZRQLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-26-19(27-2)12-20(14-6-7-15(21)16(22)11-14)9-8-18(25)24(13-20)17-5-3-4-10-23-17/h3-7,10-11,19H,8-9,12-13H2,1-2H3/t20-/m1/s1.
What are the key properties of (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one?
(5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one has a molecular weight of 409.31 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dichlorophenyl)-5-(2,2-dimethoxyethyl)-1-pyridin-2-ylpiperidin-2-one is sourced from PubChem (CID 58649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).