5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C13H16N2O3 — CID 22742494

IUPAC5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)Nc1cccc2c1CCN(C)C2C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(16)14-11-5-3-4-10-9(11)6-7-15(2)12(10)13(17)18/h3-5,12H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyIZMNRNZUZOGCOW-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.26
Rot. Bonds2

About 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 22742494) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID22742494
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)Nc1cccc2c1CCN(C)C2C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(16)14-11-5-3-4-10-9(11)6-7-15(2)12(10)13(17)18/h3-5,12H,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyIZMNRNZUZOGCOW-UHFFFAOYSA-N
XLogP1.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-Dioxo-1,4-dihydroquinoxalin-5-yl)acetic acid
CID 44268169
8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3115075
5,7-Dimethyl-4-phenylacetylamino-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168574
8-(methylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11413862
2-[(1-ethyl-3,4-dihydro-2H-quinoline-3-carbonyl)amino]propanoic acid
CID 233951
ethyl 2-[3-[[(2S)-1-acetylpiperidine-2-carbonyl]amino]phenyl]acetate
CID 125135845
2-[2-Methyl-3-(2,2,2-trifluoroacetamido)phenyl]acetic acid
CID 88331251
2-[3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 163235788
2-[(3S)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 170679900
2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
2-fluoro-2-(2-oxo-1H-quinolin-5-yl)acetic acid
CID 177717180
(3aS,4S,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 794262

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 22742494) is 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(=O)Nc1cccc2c1CCN(C)C2C(=O)O.
What is the InChIKey of 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is IZMNRNZUZOGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)14-11-5-3-4-10-9(11)6-7-15(2)12(10)13(17)18/h3-5,12H,6-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 22742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).