N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide

C34H30N2O5 — CID 98422243

About N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide

N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide (PubChem CID 98422243) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
• PubChem CID: 98422243
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
• SMILES: CN(Cc1ccccc1)C(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)c2ccco2)CC3)o1
• InChI: InChI=1S/C34H30N2O5/c1-35(22-24-9-4-2-5-10-24)33(37)31-17-16-28(41-31)23-40-27-15-14-25-18-19-36(34(38)30-13-8-20-39-30)32(29(25)21-27)26-11-6-3-7-12-26/h2-17,20-21,32H,18-19,22-23H2,1H3/t32-/m0/s1
• InChIKey: CUMDWEURVNOLFY-YTTGMZPUSA-N
• XLogP: 6.51
• TPSA: 76.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide?

The IUPAC name of N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide (CID 98422243) is N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide.

What is the SMILES notation for N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide?

The canonical SMILES for N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)c2ccco2)CC3)o1.

What is the InChIKey of N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide?

The InChIKey is CUMDWEURVNOLFY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-35(22-24-9-4-2-5-10-24)33(37)31-17-16-28(41-31)23-40-27-15-14-25-18-19-36(34(38)30-13-8-20-39-30)32(29(25)21-27)26-11-6-3-7-12-26/h2-17,20-21,32H,18-19,22-23H2,1H3/t32-/m0/s1.

What are the key properties of N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide?

N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 98422243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).