[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate

C17H21N3O7 — CID 53463334

IUPAC[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate
SMILESCC(=O)NC1=NC2(C(=O)COC(C)=O)C(OC(C)=O)C=C(C)CC2C(=O)N1
InChIInChI=1S/C17H21N3O7/c1-8-5-12-15(25)19-16(18-9(2)21)20-17(12,13(24)7-26-10(3)22)14(6-8)27-11(4)23/h6,12,14H,5,7H2,1-4H3,(H2,18,19,20,21,25)
InChIKeyUCAIDGDMOOBGSO-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.62
Rot. Bonds4

About [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate

[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate (PubChem CID 53463334) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate
PubChem CID53463334
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate
SMILESCC(=O)NC1=NC2(C(=O)COC(C)=O)C(OC(C)=O)C=C(C)CC2C(=O)N1
InChIInChI=1S/C17H21N3O7/c1-8-5-12-15(25)19-16(18-9(2)21)20-17(12,13(24)7-26-10(3)22)14(6-8)27-11(4)23/h6,12,14H,5,7H2,1-4H3,(H2,18,19,20,21,25)
InChIKeyUCAIDGDMOOBGSO-UHFFFAOYSA-N
XLogP-0.62
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate (CID 53463334) is [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate is CC(=O)NC1=NC2(C(=O)COC(C)=O)C(OC(C)=O)C=C(C)CC2C(=O)N1.
What is the InChIKey of [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate?
The InChIKey is UCAIDGDMOOBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-8-5-12-15(25)19-16(18-9(2)21)20-17(12,13(24)7-26-10(3)22)14(6-8)27-11(4)23/h6,12,14H,5,7H2,1-4H3,(H2,18,19,20,21,25).
What are the key properties of [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate?
[2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate has a molecular weight of 379.37 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 53463334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).