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

C25H28N2O5 — CID 93151307

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

N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide (PubChem CID 93151307) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
• PubChem CID: 93151307
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
• SMILES: COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccco2)cc1
• InChI: InChI=1S/C25H28N2O5/c1-29-19-8-6-17(7-9-19)16-27-11-10-18-13-23(30-2)24(31-3)14-20(18)21(27)15-26-25(28)22-5-4-12-32-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,26,28)/t21-/m1/s1
• InChIKey: IDQBSDBSYSHHOU-OAQYLSRUSA-N
• XLogP: 3.83
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide (CID 93151307) is N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide is COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=O)c2ccco2)cc1.

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

The InChIKey is IDQBSDBSYSHHOU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-29-19-8-6-17(7-9-19)16-27-11-10-18-13-23(30-2)24(31-3)14-20(18)21(27)15-26-25(28)22-5-4-12-32-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,26,28)/t21-/m1/s1.

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

N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93151307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).