2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C20H23NO7 — CID 125149770

About 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 125149770) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 125149770
• Molecular Formula: C20H23NO7
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.15
• IUPAC Name: 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: COCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)o1
• InChI: InChI=1S/C20H23NO7/c1-25-11-13-4-5-16(28-13)20(24)21-7-6-12-8-17(26-2)18(27-3)9-14(12)15(21)10-19(22)23/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,23)/t15-/m1/s1
• InChIKey: UGEWFWIFLRBTIM-OAHLLOKOSA-N
• XLogP: 2.66
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.40
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 125149770) is 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COCc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)o1.

What is the InChIKey of 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is UGEWFWIFLRBTIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO7/c1-25-11-13-4-5-16(28-13)20(24)21-7-6-12-8-17(26-2)18(27-3)9-14(12)15(21)10-19(22)23/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,22,23)/t15-/m1/s1.

What are the key properties of 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 389.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-6,7-dimethoxy-2-[5-(methoxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 125149770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).