ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate

C22H26N2O6 — CID 11560669

IUPACethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)CCC12CC=C(C(=O)OCC)CN1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H26N2O6/c1-3-29-18(25)11-13-22-12-10-17(19(26)30-4-2)15-24(22)21(28)23(20(22)27)14-16-8-6-5-7-9-16/h5-10H,3-4,11-15H2,1-2H3
InChIKeyOPECIDORCUJFSB-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.43
Rot. Bonds8

About ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate

ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate (PubChem CID 11560669) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate
PubChem CID11560669
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)CCC12CC=C(C(=O)OCC)CN1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C22H26N2O6/c1-3-29-18(25)11-13-22-12-10-17(19(26)30-4-2)15-24(22)21(28)23(20(22)27)14-16-8-6-5-7-9-16/h5-10H,3-4,11-15H2,1-2H3
InChIKeyOPECIDORCUJFSB-UHFFFAOYSA-N
XLogP2.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
CID 14119996
Ethyl 1-benzyl-7-methyl-5-oxo-2,3,6,7-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate
CID 14119997
Ethyl 1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-8-carboxylate
CID 11165607
ethyl (5R,7R)-1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-8-ene-7-carboxylate
CID 11304252
ethyl (5R,7S)-1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-8-ene-7-carboxylate
CID 11384154
Ethyl 1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-8-ene-9-carboxylate
CID 101215505
propan-2-yl (5R,9S)-1,3-dibenzyl-9-(cyclopentylmethyl)-2,4-dioxo-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
CID 139116484
propan-2-yl (5R,9S)-1,3-dibenzyl-2,4-dioxo-9-propyl-1,3-diazaspiro[4.4]non-7-ene-7-carboxylate
CID 164679626
Methyl 3-(3-benzoyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl)propanoate
CID 571320
Ethyl 7-[(acetyloxy)methyl]-6-(benzoylamino)-7-methyl-5-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxylate
CID 4113131
Ethyl 3-[1-benzyl-3-(2-chloroprop-2-enyl)-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl]propanoate
CID 11545909
Ethyl 3-(1-benzyl-2,5-dioxo-4-prop-2-enylimidazolidin-4-yl)propanoate
CID 11558991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate (CID 11560669) is ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate is CCOC(=O)CCC12CC=C(C(=O)OCC)CN1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate?
The InChIKey is OPECIDORCUJFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-29-18(25)11-13-22-12-10-17(19(26)30-4-2)15-24(22)21(28)23(20(22)27)14-16-8-6-5-7-9-16/h5-10H,3-4,11-15H2,1-2H3.
What are the key properties of ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate?
ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-8a-(3-ethoxy-3-oxopropyl)-1,3-dioxo-5,8-dihydroimidazo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 11560669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).