7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one

C21H23N3O4 — CID 171916429

IUPAC7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CC(=O)N3CCC(c4ccn[nH]4)CC3)c(=O)oc2c1
InChIInChI=1S/C21H23N3O4/c1-13-16-4-3-15(27-2)11-19(16)28-21(26)17(13)12-20(25)24-9-6-14(7-10-24)18-5-8-22-23-18/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3,(H,22,23)
InChIKeyIGNVNJJNBGSBEI-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.78
Rot. Bonds4

About 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one

7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one (PubChem CID 171916429) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one
PubChem CID171916429
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CC(=O)N3CCC(c4ccn[nH]4)CC3)c(=O)oc2c1
InChIInChI=1S/C21H23N3O4/c1-13-16-4-3-15(27-2)11-19(16)28-21(26)17(13)12-20(25)24-9-6-14(7-10-24)18-5-8-22-23-18/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3,(H,22,23)
InChIKeyIGNVNJJNBGSBEI-UHFFFAOYSA-N
XLogP2.78
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one
CID 42652937
N-cyclopropyl-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 171909127
(1S,9R)-11-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 8016009
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one (CID 171916429) is 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one is COc1ccc2c(C)c(CC(=O)N3CCC(c4ccn[nH]4)CC3)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one?
The InChIKey is IGNVNJJNBGSBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-16-4-3-15(27-2)11-19(16)28-21(26)17(13)12-20(25)24-9-6-14(7-10-24)18-5-8-22-23-18/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one?
7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one is sourced from PubChem (CID 171916429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).