2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H17NO5 — CID 75417478

IUPAC2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23)
InChIKeyTWLIFQPBSSWZLQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.22
Rot. Bonds3

About 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 75417478) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID75417478
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2CCc3ccccc3C2C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23)
InChIKeyTWLIFQPBSSWZLQ-UHFFFAOYSA-N
XLogP2.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-(4-methylthiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 79815146
2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 15684547
2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75429076
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
(2-bromophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289200
2-(4-cyanobenzoyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 175803508
(1R)-2-(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467362
(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 64713874
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 75417478) is 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc(O)c(C(=O)N2CCc3ccccc3C2C(=O)O)c1.
What is the InChIKey of 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is TWLIFQPBSSWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 75417478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).