(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C14H17NO3 — CID 155935650

IUPAC(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO3/c1-8(2)7-11-12(14(17)18)9-5-3-4-6-10(9)13(16)15-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKeyCNUGUKHUMZSPJE-NEPJUHHUSA-N
MW247.29 g/mol
LogP2.01
Rot. Bonds3

About (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 155935650) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID155935650
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO3/c1-8(2)7-11-12(14(17)18)9-5-3-4-6-10(9)13(16)15-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKeyCNUGUKHUMZSPJE-NEPJUHHUSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 155935650) is (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is CC(C)C[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is CNUGUKHUMZSPJE-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(2)7-11-12(14(17)18)9-5-3-4-6-10(9)13(16)15-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
(3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-methylpropyl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 155935650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).