(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C23H24N2O4 — CID 10111117

IUPAC(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CN(C)[C@H](C(=O)O)C2
InChIInChI=1S/C23H24N2O4/c1-15-20(24-22(29-15)16-6-4-3-5-7-16)10-11-28-19-9-8-17-13-21(23(26)27)25(2)14-18(17)12-19/h3-9,12,21H,10-11,13-14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyCVBNJLJLRICKBT-NRFANRHFSA-N
MW392.46 g/mol
LogP3.71
Rot. Bonds6

About (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10111117) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10111117
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CN(C)[C@H](C(=O)O)C2
InChIInChI=1S/C23H24N2O4/c1-15-20(24-22(29-15)16-6-4-3-5-7-16)10-11-28-19-9-8-17-13-21(23(26)27)25(2)14-18(17)12-19/h3-9,12,21H,10-11,13-14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyCVBNJLJLRICKBT-NRFANRHFSA-N
XLogP3.71
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 53349166
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10195981
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
CID 159613387
7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 11669684
4-[2-[(2-butyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 150987336
(3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10301400
2-[2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10091852
(4R)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172957
1-[(3R)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromen-3-yl]ethanone
CID 59832108
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10111117) is (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CN(C)[C@H](C(=O)O)C2.
What is the InChIKey of (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CVBNJLJLRICKBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-20(24-22(29-15)16-6-4-3-5-7-16)10-11-28-19-9-8-17-13-21(23(26)27)25(2)14-18(17)12-19/h3-9,12,21H,10-11,13-14H2,1-2H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).