(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H14N2O4 — CID 28779024

IUPAC(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)no1
InChIInChI=1S/C15H14N2O4/c1-9-6-12(16-21-9)14(18)17-8-11-5-3-2-4-10(11)7-13(17)15(19)20/h2-6,13H,7-8H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyREXYUGDUGUXQQI-ZDUSSCGKSA-N
MW286.29 g/mol
LogP1.63
Rot. Bonds2

About (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 28779024) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID28779024
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)no1
InChIInChI=1S/C15H14N2O4/c1-9-6-12(16-21-9)14(18)17-8-11-5-3-2-4-10(11)7-13(17)15(19)20/h2-6,13H,7-8H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyREXYUGDUGUXQQI-ZDUSSCGKSA-N
XLogP1.63
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
2-[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517778
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122143499
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(2S,4S)-4-hydroxy-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 28778296
2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 139010435
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
1-(5-methyl-1,2-oxazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432931

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 28779024) is (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)no1.
What is the InChIKey of (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is REXYUGDUGUXQQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-6-12(16-21-9)14(18)17-8-11-5-3-2-4-10(11)7-13(17)15(19)20/h2-6,13H,7-8H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 28779024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).