2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C14H19NO4 — CID 3130309

IUPAC2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C(C)N(CC(=O)O)CC2
InChIInChI=1S/C14H19NO4/c1-9-11-7-13(19-3)12(18-2)6-10(11)4-5-15(9)8-14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyKRQQVLGHOQSFPK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.71
Rot. Bonds4

About 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 3130309) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID3130309
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCOc1cc2c(cc1OC)C(C)N(CC(=O)O)CC2
InChIInChI=1S/C14H19NO4/c1-9-11-7-13(19-3)12(18-2)6-10(11)4-5-15(9)8-14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyKRQQVLGHOQSFPK-UHFFFAOYSA-N
XLogP1.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid
CID 163332159
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
2-[(1R)-6,7-dimethoxy-2-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711464
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 3130309) is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is COc1cc2c(cc1OC)C(C)N(CC(=O)O)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is KRQQVLGHOQSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-11-7-13(19-3)12(18-2)6-10(11)4-5-15(9)8-14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 3130309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).