(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid

C18H20N2O5 — CID 125150012

IUPAC(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-12(21)20-7-6-13-4-2-3-5-14(13)15(20)10-17(22)19-8-9-25-16(11-19)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyBGUOCEXKPHYDJO-CVEARBPZSA-N
MW344.37 g/mol
LogP1.26
Rot. Bonds3

About (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid

(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid (PubChem CID 125150012) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
PubChem CID125150012
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-12(21)20-7-6-13-4-2-3-5-14(13)15(20)10-17(22)19-8-9-25-16(11-19)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyBGUOCEXKPHYDJO-CVEARBPZSA-N
XLogP1.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
CID 125133010
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212642
(2R)-4-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153787
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid (CID 125150012) is (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid?
The InChIKey is BGUOCEXKPHYDJO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(21)20-7-6-13-4-2-3-5-14(13)15(20)10-17(22)19-8-9-25-16(11-19)18(23)24/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid?
(2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).