ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate

C22H21NO6 — CID 1179668

IUPACethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H21NO6/c1-3-28-22(27)13-8-10-23(11-9-13)21(26)16-12(2)29-20-17(16)18(24)14-6-4-5-7-15(14)19(20)25/h4-7,13H,3,8-11H2,1-2H3
InChIKeyYCQRDSJRASINSW-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.78
Rot. Bonds3

About ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate (PubChem CID 1179668) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate
PubChem CID1179668
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H21NO6/c1-3-28-22(27)13-8-10-23(11-9-13)21(26)16-12(2)29-20-17(16)18(24)14-6-4-5-7-15(14)19(20)25/h4-7,13H,3,8-11H2,1-2H3
InChIKeyYCQRDSJRASINSW-UHFFFAOYSA-N
XLogP2.78
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-(4-methylpiperidine-1-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382506
STAT3 inhibitor 8q
CID 137321152
N-(tert-butyl)(2-methyl-4,9-dioxonaphtho[2,3-b]furan-3-yl)carboxamide
CID 701359
N-isopentyl-2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 701360
2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382504
2-methyl-N-(3-morpholin-4-ylpropyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 1631709
2-methyl-4,9-dioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
CID 145362855
2-Methyl-3-[(4-methylpiperazinyl)carbonyl]naphtho[2,3-b]furan-4,9-dione
CID 1382508
N-[2-(diethylamino)ethyl]-2-methyl-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-3-carboxamide
CID 1631707
N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide
CID 2142305
2-methyl-4,9-dioxo-N-(tetrahydrofuran-2-ylmethyl)-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 4059376
Ethyl 1-[(2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-yl)carbonyl]piperidine-3-carboxylate
CID 4102620

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate (CID 1179668) is ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is YCQRDSJRASINSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-22(27)13-8-10-23(11-9-13)21(26)16-12(2)29-20-17(16)18(24)14-6-4-5-7-15(14)19(20)25/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 1179668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).