2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C21H23NO6 — CID 2854500

IUPAC2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO6/c1-12-18(21(24)26-9-8-25-2)19(20-14(22-12)4-3-5-15(20)23)13-6-7-16-17(10-13)28-11-27-16/h6-7,10,19,22H,3-5,8-9,11H2,1-2H3
InChIKeyIEFRWFKZWJNZTN-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.57
Rot. Bonds5

About 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2854500) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2854500
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO6/c1-12-18(21(24)26-9-8-25-2)19(20-14(22-12)4-3-5-15(20)23)13-6-7-16-17(10-13)28-11-27-16/h6-7,10,19,22H,3-5,8-9,11H2,1-2H3
InChIKeyIEFRWFKZWJNZTN-UHFFFAOYSA-N
XLogP2.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Oxodipine
CID 56108
Mls003115550
CID 323302
SJ000025081
CID 3132463
3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4-dihydro-2,6-dimethyl-, diethyl ester
CID 982601
Dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-isopropoxy-ethyl ester
CID 644470
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 651857
9-[4-(benzyloxy)-3-ethoxyphenyl]-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 1022997
2-Methoxyethyl 2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848254
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855830
2-Methoxyethyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863365

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2854500) is 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IEFRWFKZWJNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12-18(21(24)26-9-8-25-2)19(20-14(22-12)4-3-5-15(20)23)13-6-7-16-17(10-13)28-11-27-16/h6-7,10,19,22H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).