[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate

C32H38N4O6 — CID 25221038

IUPAC[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate
SMILESCOc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c(c1OC(=O)c1ccc(C)cc1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C32H38N4O6/c1-20-9-11-21(12-10-20)29(37)42-28-24(15-16-25-27(28)36(7)30(38)32(2,3)33-25)23-14-13-22(19-26(23)40-8)41-31(39)35(6)18-17-34(4)5/h9-16,19,33H,17-18H2,1-8H3
InChIKeyARXFLDHKCYCOBW-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.05
Rot. Bonds8

About [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate

[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate (PubChem CID 25221038) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate
PubChem CID25221038
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate
SMILESCOc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c(c1OC(=O)c1ccc(C)cc1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C32H38N4O6/c1-20-9-11-21(12-10-20)29(37)42-28-24(15-16-25-27(28)36(7)30(38)32(2,3)33-25)23-14-13-22(19-26(23)40-8)41-31(39)35(6)18-17-34(4)5/h9-16,19,33H,17-18H2,1-8H3
InChIKeyARXFLDHKCYCOBW-UHFFFAOYSA-N
XLogP5.05
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
CID 58337201
[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate
CID 143777216
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
CID 25225957
[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 70658524
[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate
CID 143777253
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate
CID 25227051
2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 25225954
[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 143777201
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate
CID 25227052
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate
CID 158686997
7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
CID 126639066
[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89136133

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate?
The IUPAC name of [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate (CID 25221038) is [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate.
What is the SMILES notation for [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate?
The canonical SMILES for [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate is COc1cc(OC(=O)N(C)CCN(C)C)ccc1-c1ccc2c(c1OC(=O)c1ccc(C)cc1)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate?
The InChIKey is ARXFLDHKCYCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-20-9-11-21(12-10-20)29(37)42-28-24(15-16-25-27(28)36(7)30(38)32(2,3)33-25)23-14-13-22(19-26(23)40-8)41-31(39)35(6)18-17-34(4)5/h9-16,19,33H,17-18H2,1-8H3.
What are the key properties of [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate?
[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate has a molecular weight of 574.68 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate is sourced from PubChem (CID 25221038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).