5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide

C27H32N2O4 — CID 42752769

About 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide

5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide (PubChem CID 42752769) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
• PubChem CID: 42752769
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(C(=O)NC(C)CCc3ccccc3)o1)CC2
• InChI: InChI=1S/C27H32N2O4/c1-19(9-10-20-7-5-4-6-8-20)28-27(30)24-12-11-23(33-24)18-29-14-13-21-15-25(31-2)26(32-3)16-22(21)17-29/h4-8,11-12,15-16,19H,9-10,13-14,17-18H2,1-3H3,(H,28,30)
• InChIKey: YGOPMOMFNPWDKR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?

The IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide (CID 42752769) is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide is COc1cc2c(cc1OC)CN(Cc1ccc(C(=O)NC(C)CCc3ccccc3)o1)CC2.

What is the InChIKey of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?

The InChIKey is YGOPMOMFNPWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(9-10-20-7-5-4-6-8-20)28-27(30)24-12-11-23(33-24)18-29-14-13-21-15-25(31-2)26(32-3)16-22(21)17-29/h4-8,11-12,15-16,19H,9-10,13-14,17-18H2,1-3H3,(H,28,30).

What are the key properties of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide?

5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide is sourced from PubChem (CID 42752769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).