2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C19H20N2O5 — CID 120538464

IUPAC2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C19H20N2O5/c1-25-16-9-13-5-8-21(19(24)12-3-6-20-7-4-12)15(11-18(22)23)14(13)10-17(16)26-2/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H,22,23)
InChIKeyFCNKHHPGNUYROQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.31
Rot. Bonds5

About 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 120538464) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID120538464
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C19H20N2O5/c1-25-16-9-13-5-8-21(19(24)12-3-6-20-7-4-12)15(11-18(22)23)14(13)10-17(16)26-2/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H,22,23)
InChIKeyFCNKHHPGNUYROQ-UHFFFAOYSA-N
XLogP2.31
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
2-[6,7-dimethoxy-2-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538461
2-[2-(3-aminopyrazine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538367
2-[2-(5-carbamoylpyridine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538488
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
2-[(1S)-6,7-dimethoxy-2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 51518895

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 120538464) is 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1ccncc1)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is FCNKHHPGNUYROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-16-9-13-5-8-21(19(24)12-3-6-20-7-4-12)15(11-18(22)23)14(13)10-17(16)26-2/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 356.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 120538464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).