7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H21NO4 — CID 175475593

IUPAC7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOC(=O)CCc1ccc2c(c1)C(C)N(C(=O)O)CC2
InChIInChI=1S/C16H21NO4/c1-3-21-15(18)7-5-12-4-6-13-8-9-17(16(19)20)11(2)14(13)10-12/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20)
InChIKeyVIPATHKDVMZFPG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.78
Rot. Bonds4

About 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175475593) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175475593
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOC(=O)CCc1ccc2c(c1)C(C)N(C(=O)O)CC2
InChIInChI=1S/C16H21NO4/c1-3-21-15(18)7-5-12-4-6-13-8-9-17(16(19)20)11(2)14(13)10-12/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20)
InChIKeyVIPATHKDVMZFPG-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036
ethyl 3-[8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalen-2-yl]propanoate
CID 57318910
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
ethyl 3-[4-(2,3-dihydro-1H-inden-1-yloxy)-3-fluorophenyl]propanoate
CID 23136317
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate
CID 57209384
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175475593) is 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOC(=O)CCc1ccc2c(c1)C(C)N(C(=O)O)CC2.
What is the InChIKey of 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is VIPATHKDVMZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-21-15(18)7-5-12-4-6-13-8-9-17(16(19)20)11(2)14(13)10-12/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20).
What are the key properties of 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).