[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate

C29H27NO6 — CID 71664265

IUPAC[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
SMILESCOc1ccc(-c2coc3cc(OC(=O)N4CCC(Cc5ccccc5)CC4)cc(O)c3c2=O)cc1
InChIInChI=1S/C29H27NO6/c1-34-22-9-7-21(8-10-22)24-18-35-26-17-23(16-25(31)27(26)28(24)32)36-29(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-18,20,31H,11-15H2,1H3
InChIKeyDIWDNPKUBLDSET-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.63
Rot. Bonds5

About [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate

[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate (PubChem CID 71664265) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
PubChem CID71664265
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
SMILESCOc1ccc(-c2coc3cc(OC(=O)N4CCC(Cc5ccccc5)CC4)cc(O)c3c2=O)cc1
InChIInChI=1S/C29H27NO6/c1-34-22-9-7-21(8-10-22)24-18-35-26-17-23(16-25(31)27(26)28(24)32)36-29(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-18,20,31H,11-15H2,1H3
InChIKeyDIWDNPKUBLDSET-UHFFFAOYSA-N
XLogP5.63
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 71664471
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
2-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-(oxan-4-ylmethyl)acetamide
CID 171340353
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
CID 70687672
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
N-[(2-fluorophenyl)methyl]-2-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 171324386
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
5-hydroxy-7-(4-oxo-4-piperazin-1-ylbutoxy)-3-phenylchromen-4-one
CID 10949584

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate?
The IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate (CID 71664265) is [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate.
What is the SMILES notation for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate?
The canonical SMILES for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate is COc1ccc(-c2coc3cc(OC(=O)N4CCC(Cc5ccccc5)CC4)cc(O)c3c2=O)cc1.
What is the InChIKey of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate?
The InChIKey is DIWDNPKUBLDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-34-22-9-7-21(8-10-22)24-18-35-26-17-23(16-25(31)27(26)28(24)32)36-29(33)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-18,20,31H,11-15H2,1H3.
What are the key properties of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate?
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 71664265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).