1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid

C16H18N2O3 — CID 106536320

IUPAC1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ccnc(N3CCC(C(=O)O)C3C)c2c1
InChIInChI=1S/C16H18N2O3/c1-10-13(16(19)20)6-8-18(10)15-14-9-12(21-2)4-3-11(14)5-7-17-15/h3-5,7,9-10,13H,6,8H2,1-2H3,(H,19,20)
InChIKeyUCDCJINPKVETLG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.54
Rot. Bonds3

About 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid

1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 106536320) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID106536320
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ccnc(N3CCC(C(=O)O)C3C)c2c1
InChIInChI=1S/C16H18N2O3/c1-10-13(16(19)20)6-8-18(10)15-14-9-12(21-2)4-3-11(14)5-7-17-15/h3-5,7,9-10,13H,6,8H2,1-2H3,(H,19,20)
InChIKeyUCDCJINPKVETLG-UHFFFAOYSA-N
XLogP2.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(7-methoxyisoquinolin-1-yl)piperidin-2-yl]ethanone
CID 106536762
[1-(7-methoxyisoquinolin-1-yl)-3-methylpyrrolidin-2-yl]methanamine
CID 106543635
2-(7-methoxyisoquinolin-1-yl)cyclopropane-1-carboxylic acid
CID 116995318
1-(7-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542379
[1-(7-methoxyisoquinolin-1-yl)piperidin-4-yl]methanamine
CID 106536607
1-(7-methoxyisoquinolin-1-yl)azetidin-3-amine
CID 106540757
1-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-methoxyisoquinoline
CID 25180239
7-methoxy-1-piperazin-1-ylisoquinoline
CID 23155836
1-(7-methoxyisoquinolin-1-yl)piperidine-4-carboximidamide
CID 106537108
[4-(7-methoxyisoquinolin-1-yl)-5-methylmorpholin-2-yl]methanol
CID 106541556
1-(7-methoxyisoquinolin-1-yl)-4-methylazepan-4-ol
CID 107407376
1-(2-ethylpiperazin-1-yl)-7-methoxyisoquinoline
CID 106542352

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid (CID 106536320) is 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid is COc1ccc2ccnc(N3CCC(C(=O)O)C3C)c2c1.
What is the InChIKey of 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UCDCJINPKVETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-13(16(19)20)6-8-18(10)15-14-9-12(21-2)4-3-11(14)5-7-17-15/h3-5,7,9-10,13H,6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid?
1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).