[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate

C18H19NO5 — CID 2356140

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C18H19NO5/c1-12-6-8-19(9-7-12)16(20)11-23-17(21)14-10-13-4-2-3-5-15(13)24-18(14)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyMLPHTKOKEZBMKD-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.21
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2356140) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2356140
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C18H19NO5/c1-12-6-8-19(9-7-12)16(20)11-23-17(21)14-10-13-4-2-3-5-15(13)24-18(14)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyMLPHTKOKEZBMKD-UHFFFAOYSA-N
XLogP2.21
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2356140) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate is CC1CCN(C(=O)COC(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is MLPHTKOKEZBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12-6-8-19(9-7-12)16(20)11-23-17(21)14-10-13-4-2-3-5-15(13)24-18(14)22/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).