(E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one

C26H27NO6 — CID 43948842

About (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 43948842) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 43948842
• Molecular Formula: C26H27NO6
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)/C=C/c1ccco1)CC2
• InChI: InChI=1S/C26H27NO6/c1-29-22-8-4-5-9-23(22)33-17-21-20-16-25(31-3)24(30-2)15-18(20)12-13-27(21)26(28)11-10-19-7-6-14-32-19/h4-11,14-16,21H,12-13,17H2,1-3H3/b11-10+
• InChIKey: ZAOGWXSISYEHIV-ZHACJKMWSA-N
• XLogP: 4.52
• TPSA: 70.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 43948842) is (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)/C=C/c1ccco1)CC2.

What is the InChIKey of (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is ZAOGWXSISYEHIV-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H27NO6/c1-29-22-8-4-5-9-23(22)33-17-21-20-16-25(31-3)24(30-2)15-18(20)12-13-27(21)26(28)11-10-19-7-6-14-32-19/h4-11,14-16,21H,12-13,17H2,1-3H3/b11-10+.

What are the key properties of (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

(E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 449.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 43948842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).