ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C27H34N2O6 — CID 11352140

IUPACethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)N(CC)CC)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C27H34N2O6/c1-4-28(5-2)24(31)29-18-17-27(32)25(20-29,23(30)33-6-3)19-26(34-35-27,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,32H,4-6,17-20H2,1-3H3
InChIKeyIJGWHDXNNHZGFN-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.69
Rot. Bonds6

About ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 11352140) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID11352140
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Nameethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)N(CC)CC)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C27H34N2O6/c1-4-28(5-2)24(31)29-18-17-27(32)25(20-29,23(30)33-6-3)19-26(34-35-27,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,32H,4-6,17-20H2,1-3H3
InChIKeyIJGWHDXNNHZGFN-UHFFFAOYSA-N
XLogP3.69
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 11352140) is ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)N(CC)CC)CCC1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is IJGWHDXNNHZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-4-28(5-2)24(31)29-18-17-27(32)25(20-29,23(30)33-6-3)19-26(34-35-27,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,32H,4-6,17-20H2,1-3H3.
What are the key properties of ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(diethylcarbamoyl)-8a-hydroxy-3,3-diphenyl-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 11352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).