2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H20N2O4 — CID 104553147

IUPAC2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(CO)N(C)C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-10(9-18)16(2)15(21)17-7-11-5-3-4-6-12(11)13(8-17)14(19)20/h3-6,10,13,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyOYKGNGHCCRYGLM-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.10
Rot. Bonds3

About 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 104553147) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID104553147
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(CO)N(C)C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-10(9-18)16(2)15(21)17-7-11-5-3-4-6-12(11)13(8-17)14(19)20/h3-6,10,13,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyOYKGNGHCCRYGLM-UHFFFAOYSA-N
XLogP1.10
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 104553147) is 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(CO)N(C)C(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is OYKGNGHCCRYGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(9-18)16(2)15(21)17-7-11-5-3-4-6-12(11)13(8-17)14(19)20/h3-6,10,13,18H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 104553147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).