(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H16ClNO4 — CID 99977136

IUPAC(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C18H16ClNO4/c19-14-7-11(5-6-16(14)21)8-17(22)20-10-13-4-2-1-3-12(13)9-15(20)18(23)24/h1-7,15,21H,8-10H2,(H,23,24)/t15-/m1/s1
InChIKeyCKSXZCIYSGSTHC-OAHLLOKOSA-N
MW345.78 g/mol
LogP2.63
Rot. Bonds3

About (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 99977136) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID99977136
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C18H16ClNO4/c19-14-7-11(5-6-16(14)21)8-17(22)20-10-13-4-2-1-3-12(13)9-15(20)18(23)24/h1-7,15,21H,8-10H2,(H,23,24)/t15-/m1/s1
InChIKeyCKSXZCIYSGSTHC-OAHLLOKOSA-N
XLogP2.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196183
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-[2-(2-oxo-1H-quinolin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125151333
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 99977136) is (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CKSXZCIYSGSTHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-14-7-11(5-6-16(14)21)8-17(22)20-10-13-4-2-1-3-12(13)9-15(20)18(23)24/h1-7,15,21H,8-10H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 99977136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).