ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate

C20H22N4O5 — CID 58821223

IUPACethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC(=O)N1CCCCN21
InChIInChI=1S/C20H22N4O5/c1-2-28-19(27)16-17(29-13-14-8-4-3-5-9-14)18(26)22-12-15(25)23-10-6-7-11-24(23)20(22)21-16/h3-5,8-9H,2,6-7,10-13H2,1H3
InChIKeyBOENZLAYIFXOGI-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.36
Rot. Bonds5

About ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate

ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate (PubChem CID 58821223) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate
PubChem CID58821223
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC(=O)N1CCCCN21
InChIInChI=1S/C20H22N4O5/c1-2-28-19(27)16-17(29-13-14-8-4-3-5-9-14)18(26)22-12-15(25)23-10-6-7-11-24(23)20(22)21-16/h3-5,8-9H,2,6-7,10-13H2,1H3
InChIKeyBOENZLAYIFXOGI-UHFFFAOYSA-N
XLogP1.36
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate with MolForge

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Related Compounds

ethyl 1,2-dimethyl-3,6-dioxo-7-phenylmethoxy-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxylate
CID 18442536
ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
CID 143150186
ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
CID 58739081
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
2-ethyl-5-oxo-6-phenylmethoxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 69480779
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 143867231
N-ethyl-10,10-dimethyl-4-oxo-3-phenylmethoxy-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 143465875
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
1-O'-benzyl 2-O-ethyl 3-hydroxy-4-oxospiro[6,7,8,9-tetrahydropyrimido[1,2-a]azepine-10,4'-piperidine]-1',2-dicarboxylate
CID 59022456
ethyl 7-carbamoyl-5-methyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 68954171
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442518

Frequently Asked Questions

What is the IUPAC name of ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate?
The IUPAC name of ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate (CID 58821223) is ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate.
What is the SMILES notation for ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate?
The canonical SMILES for ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate is CCOC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CC(=O)N1CCCCN21.
What is the InChIKey of ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate?
The InChIKey is BOENZLAYIFXOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-2-28-19(27)16-17(29-13-14-8-4-3-5-9-14)18(26)22-12-15(25)23-10-6-7-11-24(23)20(22)21-16/h3-5,8-9H,2,6-7,10-13H2,1H3.
What are the key properties of ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate?
ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate is sourced from PubChem (CID 58821223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).