ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate

C17H20N2O4 — CID 162370652

IUPACethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)NC(=O)N(c3ccccc3)C2C1
InChIInChI=1S/C17H20N2O4/c1-2-23-16(21)11-8-9-13-14(10-11)19(17(22)18-15(13)20)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,18,20,22)
InChIKeyUHAFEZFWVGICPR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate

ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate (PubChem CID 162370652) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate
PubChem CID162370652
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)NC(=O)N(c3ccccc3)C2C1
InChIInChI=1S/C17H20N2O4/c1-2-23-16(21)11-8-9-13-14(10-11)19(17(22)18-15(13)20)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,18,20,22)
InChIKeyUHAFEZFWVGICPR-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate (CID 162370652) is ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate is CCOC(=O)C1CCC2C(=O)NC(=O)N(c3ccccc3)C2C1.
What is the InChIKey of ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate?
The InChIKey is UHAFEZFWVGICPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-16(21)11-8-9-13-14(10-11)19(17(22)18-15(13)20)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,18,20,22).
What are the key properties of ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate?
ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-1-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxylate is sourced from PubChem (CID 162370652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).