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

C23H23ClN2O6 — CID 142354990

IUPAC[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)CN)C1
InChIInChI=1S/C23H23ClN2O6/c1-26-7-6-13(19(11-26)31-20(30)10-25)21-15(27)8-16(28)22-17(29)9-18(32-23(21)22)12-4-2-3-5-14(12)24/h2-5,8-9,13,19,27-28H,6-7,10-11,25H2,1H3/t13-,19+/m0/s1
InChIKeyPXCBGVKTIRWDQR-ORAYPTAESA-N
MW458.90 g/mol
LogP2.81
Rot. Bonds4

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

[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate (PubChem CID 142354990) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
PubChem CID142354990
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)CN)C1
InChIInChI=1S/C23H23ClN2O6/c1-26-7-6-13(19(11-26)31-20(30)10-25)21-15(27)8-16(28)22-17(29)9-18(32-23(21)22)12-4-2-3-5-14(12)24/h2-5,8-9,13,19,27-28H,6-7,10-11,25H2,1H3/t13-,19+/m0/s1
InChIKeyPXCBGVKTIRWDQR-ORAYPTAESA-N
XLogP2.81
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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] 2-aminoacetate?
The IUPAC name of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate (CID 142354990) is [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate.
What is the SMILES notation for [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate?
The canonical SMILES for [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)CN)C1.
What is the InChIKey of [(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate?
The InChIKey is PXCBGVKTIRWDQR-ORAYPTAESA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-26-7-6-13(19(11-26)31-20(30)10-25)21-15(27)8-16(28)22-17(29)9-18(32-23(21)22)12-4-2-3-5-14(12)24/h2-5,8-9,13,19,27-28H,6-7,10-11,25H2,1H3/t13-,19+/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] 2-aminoacetate?
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate has a molecular weight of 458.90 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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] 2-aminoacetate is sourced from PubChem (CID 142354990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).