[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate

C28H34N4O12 — CID 11734780

IUPAC[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate
SMILESCCn1c(N(/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)=O)nc2ccccc2c1=O
InChIInChI=1S/C28H34N4O12/c1-8-31-27(39)21-11-9-10-12-22(21)30-28(31)32(15(2)33)29-13-23(41-17(4)35)25(43-19(6)37)26(44-20(7)38)24(42-18(5)36)14-40-16(3)34/h9-13,23-26H,8,14H2,1-7H3/b29-13+/t23-,24+,25+,26+/m0/s1
InChIKeyVYPHHXJTTFRBLY-OUXORPRUSA-N
MW618.60 g/mol
LogP1.04
Rot. Bonds13

About [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate

[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate (PubChem CID 11734780) has the molecular formula C28H34N4O12 and a molecular weight of 618.60 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate
PubChem CID11734780
Molecular FormulaC28H34N4O12
Molecular Weight618.60 g/mol
Exact Mass618.22
IUPAC Name[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate
SMILESCCn1c(N(/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)=O)nc2ccccc2c1=O
InChIInChI=1S/C28H34N4O12/c1-8-31-27(39)21-11-9-10-12-22(21)30-28(31)32(15(2)33)29-13-23(41-17(4)35)25(43-19(6)37)26(44-20(7)38)24(42-18(5)36)14-40-16(3)34/h9-13,23-26H,8,14H2,1-7H3/b29-13+/t23-,24+,25+,26+/m0/s1
InChIKeyVYPHHXJTTFRBLY-OUXORPRUSA-N
XLogP1.04
TPSA199.06 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate (CID 11734780) is [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate is CCn1c(N(/N=C/[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(C)=O)nc2ccccc2c1=O.
What is the InChIKey of [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate?
The InChIKey is VYPHHXJTTFRBLY-OUXORPRUSA-N. The full InChI is InChI=1S/C28H34N4O12/c1-8-31-27(39)21-11-9-10-12-22(21)30-28(31)32(15(2)33)29-13-23(41-17(4)35)25(43-19(6)37)26(44-20(7)38)24(42-18(5)36)14-40-16(3)34/h9-13,23-26H,8,14H2,1-7H3/b29-13+/t23-,24+,25+,26+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate?
[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate has a molecular weight of 618.60 g/mol, XLogP of 1.04, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate is sourced from PubChem (CID 11734780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).