ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate

C27H29N3O6 — CID 73451114

IUPACethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccccc3)C(=O)C3OC4CCCCC4C32)cc1
InChIInChI=1S/C27H29N3O6/c1-2-35-26(33)17-12-14-18(15-13-17)28-22(31)16-29-23-20-10-6-7-11-21(20)36-24(23)25(32)30(27(29)34)19-8-4-3-5-9-19/h3-5,8-9,12-15,20-21,23-24H,2,6-7,10-11,16H2,1H3,(H,28,31)
InChIKeyIFMQWFDZKVDUAI-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate (PubChem CID 73451114) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
PubChem CID73451114
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Nameethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccccc3)C(=O)C3OC4CCCCC4C32)cc1
InChIInChI=1S/C27H29N3O6/c1-2-35-26(33)17-12-14-18(15-13-17)28-22(31)16-29-23-20-10-6-7-11-21(20)36-24(23)25(32)30(27(29)34)19-8-4-3-5-9-19/h3-5,8-9,12-15,20-21,23-24H,2,6-7,10-11,16H2,1H3,(H,28,31)
InChIKeyIFMQWFDZKVDUAI-UHFFFAOYSA-N
XLogP3.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetamide
CID 73326879
2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 73202173
2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 73328242
2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 73451132
N-cyclohexyl-2-[3-(4-methylphenyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 73328251
2-[3-[2-(cyclopropylamino)-2-oxoethyl]-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 75270536
ethyl 4-[[2-[(4R)-3-cyclohexyl-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40775283
N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 73451134
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 4619865
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698501
ethyl 4-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110426669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate (CID 73451114) is ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccccc3)C(=O)C3OC4CCCCC4C32)cc1.
What is the InChIKey of ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The InChIKey is IFMQWFDZKVDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-2-35-26(33)17-12-14-18(15-13-17)28-22(31)16-29-23-20-10-6-7-11-21(20)36-24(23)25(32)30(27(29)34)19-8-4-3-5-9-19/h3-5,8-9,12-15,20-21,23-24H,2,6-7,10-11,16H2,1H3,(H,28,31).
What are the key properties of ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate has a molecular weight of 491.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dioxo-3-phenyl-4a,5a,6,7,8,9,9a,9b-octahydro-[1]benzofuro[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 73451114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).