ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate

C22H27NO6 — CID 46689733

IUPACethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1
InChIInChI=1S/C22H27NO6/c1-4-28-21(25)15-9-11-23(12-10-15)20(24)8-7-18-14(2)17-6-5-16(27-3)13-19(17)29-22(18)26/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyJVWHZVJIFIXLFS-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.84
Rot. Bonds6

About ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 46689733) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
PubChem CID46689733
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1
InChIInChI=1S/C22H27NO6/c1-4-28-21(25)15-9-11-23(12-10-15)20(24)8-7-18-14(2)17-6-5-16(27-3)13-19(17)29-22(18)26/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyJVWHZVJIFIXLFS-UHFFFAOYSA-N
XLogP2.84
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
CID 119593452
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
3-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 46461280
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
CID 8016248
N-cyclopentyl-N-ethyl-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 134060988

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate (CID 46689733) is ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1.
What is the InChIKey of ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate?
The InChIKey is JVWHZVJIFIXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-28-21(25)15-9-11-23(12-10-15)20(24)8-7-18-14(2)17-6-5-16(27-3)13-19(17)29-22(18)26/h5-6,13,15H,4,7-12H2,1-3H3.
What are the key properties of ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46689733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).