[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

C33H38N2O6S — CID 143777201

IUPAC[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(OC(=O)C2CCCCCC2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H38N2O6S/c1-20-12-17-28(42-20)31(37)40-19-25-23(15-16-26-29(25)35(4)32(38)33(2,3)34-26)24-14-13-22(18-27(24)39-5)41-30(36)21-10-8-6-7-9-11-21/h12-18,21,34H,6-11,19H2,1-5H3
InChIKeyWNCABUABOCOVKY-UHFFFAOYSA-N
MW590.74 g/mol
LogP7.13
Rot. Bonds7

About [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 143777201) has the molecular formula C33H38N2O6S and a molecular weight of 590.74 g/mol. Its IUPAC name is [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID143777201
Molecular FormulaC33H38N2O6S
Molecular Weight590.74 g/mol
Exact Mass590.25
IUPAC Name[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOc1cc(OC(=O)C2CCCCCC2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C33H38N2O6S/c1-20-12-17-28(42-20)31(37)40-19-25-23(15-16-26-29(25)35(4)32(38)33(2,3)34-26)24-14-13-22(18-27(24)39-5)41-30(36)21-10-8-6-7-9-11-21/h12-18,21,34H,6-11,19H2,1-5H3
InChIKeyWNCABUABOCOVKY-UHFFFAOYSA-N
XLogP7.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (CID 143777201) is [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is COc1cc(OC(=O)C2CCCCCC2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is WNCABUABOCOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6S/c1-20-12-17-28(42-20)31(37)40-19-25-23(15-16-26-29(25)35(4)32(38)33(2,3)34-26)24-14-13-22(18-27(24)39-5)41-30(36)21-10-8-6-7-9-11-21/h12-18,21,34H,6-11,19H2,1-5H3.
What are the key properties of [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 590.74 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143777201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).