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

C18H19NO6 — CID 129466493

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

2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 129466493) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 129466493
• Molecular Formula: C18H19NO6
• Molecular Weight: 345.35 g/mol
• Exact Mass: 345.12
• IUPAC Name: 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1ccoc1)CC2
• InChI: InChI=1S/C18H19NO6/c1-23-15-7-11-3-5-19(18(22)12-4-6-25-10-12)14(9-17(20)21)13(11)8-16(15)24-2/h4,6-8,10,14H,3,5,9H2,1-2H3,(H,20,21)/t14-/m0/s1
• InChIKey: JQVMRYZEYLOFAF-AWEZNQCLSA-N
• XLogP: 2.51
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.35
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 129466493) is 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)[C@H](CC(=O)O)N(C(=O)c1ccoc1)CC2.

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

The InChIKey is JQVMRYZEYLOFAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-15-7-11-3-5-19(18(22)12-4-6-25-10-12)14(9-17(20)21)13(11)8-16(15)24-2/h4,6-8,10,14H,3,5,9H2,1-2H3,(H,20,21)/t14-/m0/s1.

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

2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 345.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 129466493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).