[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate

C32H32ClN3O6 — CID 156840215

IUPAC[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate
SMILESCc1cc(N2CC(C(=O)O[C@@H]3CN(C)CC[C@@H]3c3c(O)cc(O)c4c(=O)cc(-c5ccccc5Cl)oc34)C2)cc(C)n1
InChIInChI=1S/C32H32ClN3O6/c1-17-10-20(11-18(2)34-17)36-14-19(15-36)32(40)42-28-16-35(3)9-8-22(28)29-24(37)12-25(38)30-26(39)13-27(41-31(29)30)21-6-4-5-7-23(21)33/h4-7,10-13,19,22,28,37-38H,8-9,14-16H2,1-3H3/t22-,28+/m0/s1
InChIKeyYEDSTUXKXUKZDZ-RBISFHTESA-N
MW590.08 g/mol
LogP5.00
Rot. Bonds5

About [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate

[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate (PubChem CID 156840215) has the molecular formula C32H32ClN3O6 and a molecular weight of 590.08 g/mol. Its IUPAC name is [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate.

Molecular Properties

Compound Name[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate
PubChem CID156840215
Molecular FormulaC32H32ClN3O6
Molecular Weight590.08 g/mol
Exact Mass589.20
IUPAC Name[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate
SMILESCc1cc(N2CC(C(=O)O[C@@H]3CN(C)CC[C@@H]3c3c(O)cc(O)c4c(=O)cc(-c5ccccc5Cl)oc34)C2)cc(C)n1
InChIInChI=1S/C32H32ClN3O6/c1-17-10-20(11-18(2)34-17)36-14-19(15-36)32(40)42-28-16-35(3)9-8-22(28)29-24(37)12-25(38)30-26(39)13-27(41-31(29)30)21-6-4-5-7-23(21)33/h4-7,10-13,19,22,28,37-38H,8-9,14-16H2,1-3H3/t22-,28+/m0/s1
InChIKeyYEDSTUXKXUKZDZ-RBISFHTESA-N
XLogP5.00
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate with MolForge

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Related Compounds

trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
CID 156840271
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
CID 142354990
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 175710224
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 153449250
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
CID 159856660
tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate
CID 156840329
1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156840350
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;2-(2-chlorophenyl)-7-dimethylphosphoryloxy-8-[(3S,4R)-3-dimethylphosphoryloxy-1-methylpiperidin-4-yl]-5-hydroxychromen-4-one;methane
CID 159799145

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate?
The IUPAC name of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate (CID 156840215) is [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate.
What is the SMILES notation for [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate?
The canonical SMILES for [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate is Cc1cc(N2CC(C(=O)O[C@@H]3CN(C)CC[C@@H]3c3c(O)cc(O)c4c(=O)cc(-c5ccccc5Cl)oc34)C2)cc(C)n1.
What is the InChIKey of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate?
The InChIKey is YEDSTUXKXUKZDZ-RBISFHTESA-N. The full InChI is InChI=1S/C32H32ClN3O6/c1-17-10-20(11-18(2)34-17)36-14-19(15-36)32(40)42-28-16-35(3)9-8-22(28)29-24(37)12-25(38)30-26(39)13-27(41-31(29)30)21-6-4-5-7-23(21)33/h4-7,10-13,19,22,28,37-38H,8-9,14-16H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate?
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate has a molecular weight of 590.08 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 1-(2,6-dimethyl-4-pyridinyl)azetidine-3-carboxylate is sourced from PubChem (CID 156840215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).