methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate

C21H27NO5 — CID 110275555

IUPACmethyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
SMILESCOC(=O)CCc1cc2c(C)cc(=O)oc2c(CN2CCCC(C)C2)c1O
InChIInChI=1S/C21H27NO5/c1-13-5-4-8-22(11-13)12-17-20(25)15(6-7-18(23)26-3)10-16-14(2)9-19(24)27-21(16)17/h9-10,13,25H,4-8,11-12H2,1-3H3
InChIKeyRVOHGAHADNDWLC-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate

methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate (PubChem CID 110275555) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
PubChem CID110275555
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
SMILESCOC(=O)CCc1cc2c(C)cc(=O)oc2c(CN2CCCC(C)C2)c1O
InChIInChI=1S/C21H27NO5/c1-13-5-4-8-22(11-13)12-17-20(25)15(6-7-18(23)26-3)10-16-14(2)9-19(24)27-21(16)17/h9-10,13,25H,4-8,11-12H2,1-3H3
InChIKeyRVOHGAHADNDWLC-UHFFFAOYSA-N
XLogP3.14
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
CID 18593591
4-ethyl-5-hydroxy-7-methyl-6-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 5423041
5,7-dihydroxy-6,8-bis[(3-methylpiperidin-1-yl)methyl]-2-phenylchromen-4-one
CID 3637360
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
methyl (2S,4S)-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 11938202
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate?
The IUPAC name of methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate (CID 110275555) is methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate?
The canonical SMILES for methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate is COC(=O)CCc1cc2c(C)cc(=O)oc2c(CN2CCCC(C)C2)c1O.
What is the InChIKey of methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate?
The InChIKey is RVOHGAHADNDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13-5-4-8-22(11-13)12-17-20(25)15(6-7-18(23)26-3)10-16-14(2)9-19(24)27-21(16)17/h9-10,13,25H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate?
methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate has a molecular weight of 373.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate is sourced from PubChem (CID 110275555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).