methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate

C23H23NO7 — CID 164624756

IUPACmethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C23H23NO7/c1-30-23(29)14-6-8-24(9-7-14)12-16-17(26)10-18(27)21-19(28)11-20(31-22(16)21)13-2-4-15(25)5-3-13/h2-5,10-11,14,25-27H,6-9,12H2,1H3
InChIKeyPICZDBVDXARDKR-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.96
Rot. Bonds4

About methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate

methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate (PubChem CID 164624756) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
PubChem CID164624756
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Namemethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C23H23NO7/c1-30-23(29)14-6-8-24(9-7-14)12-16-17(26)10-18(27)21-19(28)11-20(31-22(16)21)13-2-4-15(25)5-3-13/h2-5,10-11,14,25-27H,6-9,12H2,1H3
InChIKeyPICZDBVDXARDKR-UHFFFAOYSA-N
XLogP2.96
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate (CID 164624756) is methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The InChIKey is PICZDBVDXARDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-30-23(29)14-6-8-24(9-7-14)12-16-17(26)10-18(27)21-19(28)11-20(31-22(16)21)13-2-4-15(25)5-3-13/h2-5,10-11,14,25-27H,6-9,12H2,1H3.
What are the key properties of methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 164624756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).