2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C34H41N3O5 — CID 146350921

About 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 146350921) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 146350921
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
• SMILES: COCC1C(C(=O)O)CCN1c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
• InChI: InChI=1S/C34H41N3O5/c1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(37)22-40-2)33(23)42-21-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27/h3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39)
• InChIKey: XLOSTXUOAWJHCS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 146350921) is 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is COCC1C(C(=O)O)CCN1c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.

What is the InChIKey of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XLOSTXUOAWJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(37)22-40-2)33(23)42-21-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27/h3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39).

What are the key properties of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?

2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.72 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146350921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).