methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

C27H32N2O6 — CID 162200926

IUPACmethyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
SMILESCC(=O)Cc1ccc2c(c1)C(C(=O)O)CCN2.COC(=O)C1CCNc2ccc(CC(C)=O)cc21
InChIInChI=1S/C14H17NO3.C13H15NO3/c1-9(16)7-10-3-4-13-12(8-10)11(5-6-15-13)14(17)18-2;1-8(15)6-9-2-3-12-11(7-9)10(13(16)17)4-5-14-12/h3-4,8,11,15H,5-7H2,1-2H3;2-3,7,10,14H,4-6H2,1H3,(H,16,17)
InChIKeyZROLWKFTGWFJEF-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.69
Rot. Bonds6

About methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (PubChem CID 162200926) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
PubChem CID162200926
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namemethyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
SMILESCC(=O)Cc1ccc2c(c1)C(C(=O)O)CCN2.COC(=O)C1CCNc2ccc(CC(C)=O)cc21
InChIInChI=1S/C14H17NO3.C13H15NO3/c1-9(16)7-10-3-4-13-12(8-10)11(5-6-15-13)14(17)18-2;1-8(15)6-9-2-3-12-11(7-9)10(13(16)17)4-5-14-12/h3-4,8,11,15H,5-7H2,1-2H3;2-3,7,10,14H,4-6H2,1H3,(H,16,17)
InChIKeyZROLWKFTGWFJEF-UHFFFAOYSA-N
XLogP3.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The IUPAC name of methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (CID 162200926) is methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.
What is the SMILES notation for methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The canonical SMILES for methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is CC(=O)Cc1ccc2c(c1)C(C(=O)O)CCN2.COC(=O)C1CCNc2ccc(CC(C)=O)cc21.
What is the InChIKey of methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The InChIKey is ZROLWKFTGWFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C13H15NO3/c1-9(16)7-10-3-4-13-12(8-10)11(5-6-15-13)14(17)18-2;1-8(15)6-9-2-3-12-11(7-9)10(13(16)17)4-5-14-12/h3-4,8,11,15H,5-7H2,1-2H3;2-3,7,10,14H,4-6H2,1H3,(H,16,17).
What are the key properties of methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylate;6-(2-oxopropyl)-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 162200926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).