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

C19H21NO6 — CID 125145692

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

2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 125145692) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 125145692
• Molecular Formula: C19H21NO6
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.14
• IUPAC Name: 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1occc1C)CC2
• InChI: InChI=1S/C19H21NO6/c1-11-5-7-26-18(11)19(23)20-6-4-12-8-15(24-2)16(25-3)9-13(12)14(20)10-17(21)22/h5,7-9,14H,4,6,10H2,1-3H3,(H,21,22)/t14-/m0/s1
• InChIKey: IBEJRIBDUONIMC-AWEZNQCLSA-N
• XLogP: 2.82
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 125145692) is 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1occc1C)CC2.

What is the InChIKey of 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is IBEJRIBDUONIMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11-5-7-26-18(11)19(23)20-6-4-12-8-15(24-2)16(25-3)9-13(12)14(20)10-17(21)22/h5,7-9,14H,4,6,10H2,1-3H3,(H,21,22)/t14-/m0/s1.

What are the key properties of 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-6,7-dimethoxy-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 125145692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).