2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H19NO5 — CID 119212854

IUPAC2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCc3ccccc3C2C(=O)O)cc1OC
InChIInChI=1S/C19H19NO5/c1-24-15-8-7-13(11-16(15)25-2)18(21)20-10-9-12-5-3-4-6-14(12)17(20)19(22)23/h3-8,11,17H,9-10H2,1-2H3,(H,22,23)
InChIKeyQAKAKVLTBXQMTI-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.53
Rot. Bonds4

About 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212854) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212854
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCc3ccccc3C2C(=O)O)cc1OC
InChIInChI=1S/C19H19NO5/c1-24-15-8-7-13(11-16(15)25-2)18(21)20-10-9-12-5-3-4-6-14(12)17(20)19(22)23/h3-8,11,17H,9-10H2,1-2H3,(H,22,23)
InChIKeyQAKAKVLTBXQMTI-UHFFFAOYSA-N
XLogP2.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97316918
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
CID 10282312
2,2,2-trifluoro-1-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 15684547
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686665
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212854) is 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc(C(=O)N2CCc3ccccc3C2C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is QAKAKVLTBXQMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-15-8-7-13(11-16(15)25-2)18(21)20-10-9-12-5-3-4-6-14(12)17(20)19(22)23/h3-8,11,17H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).