2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H18N2O4 — CID 119196194

IUPAC2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cn1
InChIInChI=1S/C18H18N2O4/c1-2-24-16-8-7-13(10-19-16)17(21)20-11-14-6-4-3-5-12(14)9-15(20)18(22)23/h3-8,10,15H,2,9,11H2,1H3,(H,22,23)
InChIKeyGBERYVMSIPAIAM-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.13
Rot. Bonds4

About 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196194) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196194
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cn1
InChIInChI=1S/C18H18N2O4/c1-2-24-16-8-7-13(10-19-16)17(21)20-11-14-6-4-3-5-12(14)9-15(20)18(22)23/h3-8,10,15H,2,9,11H2,1H3,(H,22,23)
InChIKeyGBERYVMSIPAIAM-UHFFFAOYSA-N
XLogP2.13
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97324092
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
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196194) is 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cn1.
What is the InChIKey of 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GBERYVMSIPAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-24-16-8-7-13(10-19-16)17(21)20-11-14-6-4-3-5-12(14)9-15(20)18(22)23/h3-8,10,15H,2,9,11H2,1H3,(H,22,23).
What are the key properties of 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).