2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C18H20N2O4 — CID 166295131

IUPAC2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOc1ccc(CN2CCc3cccc(C(=O)O)c3C2)nc1OC
InChIInChI=1S/C18H20N2O4/c1-23-16-7-6-13(19-17(16)24-2)10-20-9-8-12-4-3-5-14(18(21)22)15(12)11-20/h3-7H,8-11H2,1-2H3,(H,21,22)
InChIKeyYJEOTHWBCQUARQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.36
Rot. Bonds5

About 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 166295131) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID166295131
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOc1ccc(CN2CCc3cccc(C(=O)O)c3C2)nc1OC
InChIInChI=1S/C18H20N2O4/c1-23-16-7-6-13(19-17(16)24-2)10-20-9-8-12-4-3-5-14(18(21)22)15(12)11-20/h3-7H,8-11H2,1-2H3,(H,21,22)
InChIKeyYJEOTHWBCQUARQ-UHFFFAOYSA-N
XLogP2.36
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146144628
6-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid
CID 167772939
methyl 2-[(2-amino-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
CID 155952186
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylic acid
CID 167923945
2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167762623
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166291482
5-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 114524115
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 166295131) is 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COc1ccc(CN2CCc3cccc(C(=O)O)c3C2)nc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is YJEOTHWBCQUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-16-7-6-13(19-17(16)24-2)10-20-9-8-12-4-3-5-14(18(21)22)15(12)11-20/h3-7H,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 166295131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).