[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate

C24H25ClN2O7 — CID 175710224

IUPAC[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OC(=O)[C@@H](N)CO)C1
InChIInChI=1S/C24H25ClN2O7/c1-27-7-6-13(20(10-27)34-24(32)15(26)11-28)21-16(29)8-17(30)22-18(31)9-19(33-23(21)22)12-4-2-3-5-14(12)25/h2-5,8-9,13,15,20,28-30H,6-7,10-11,26H2,1H3/t13?,15-,20?/m0/s1
InChIKeySSLNTQONILXURQ-LXDLAPCHSA-N
MW488.92 g/mol
LogP2.18
Rot. Bonds5

About [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate

[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate (PubChem CID 175710224) has the molecular formula C24H25ClN2O7 and a molecular weight of 488.92 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
PubChem CID175710224
Molecular FormulaC24H25ClN2O7
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OC(=O)[C@@H](N)CO)C1
InChIInChI=1S/C24H25ClN2O7/c1-27-7-6-13(20(10-27)34-24(32)15(26)11-28)21-16(29)8-17(30)22-18(31)9-19(33-23(21)22)12-4-2-3-5-14(12)25/h2-5,8-9,13,15,20,28-30H,6-7,10-11,26H2,1H3/t13?,15-,20?/m0/s1
InChIKeySSLNTQONILXURQ-LXDLAPCHSA-N
XLogP2.18
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
CID 142354990
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)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
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;methane
CID 56676302
[(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
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165016206
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
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
CID 159856660
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-methylbutanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2,3-dimethylbutanoate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 158400338
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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate (CID 175710224) is [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(OC(=O)[C@@H](N)CO)C1.
What is the InChIKey of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is SSLNTQONILXURQ-LXDLAPCHSA-N. The full InChI is InChI=1S/C24H25ClN2O7/c1-27-7-6-13(20(10-27)34-24(32)15(26)11-28)21-16(29)8-17(30)22-18(31)9-19(33-23(21)22)12-4-2-3-5-14(12)25/h2-5,8-9,13,15,20,28-30H,6-7,10-11,26H2,1H3/t13?,15-,20?/m0/s1.
What are the key properties of [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate?
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 488.92 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 175710224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).