5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

C30H34N2O5 — CID 93336109

About 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (PubChem CID 93336109) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
• PubChem CID: 93336109
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NC[C@@H]4CCCO4)o3)cc2[C@H]1c1cccc(C)c1
• InChI: InChI=1S/C30H34N2O5/c1-3-28(33)32-14-13-21-9-10-23(17-26(21)29(32)22-7-4-6-20(2)16-22)36-19-25-11-12-27(37-25)30(34)31-18-24-8-5-15-35-24/h4,6-7,9-12,16-17,24,29H,3,5,8,13-15,18-19H2,1-2H3,(H,31,34)/t24-,29+/m0/s1
• InChIKey: NCCMARNHEWYCCW-PWUYWRBVSA-N
• XLogP: 4.96
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The IUPAC name of 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (CID 93336109) is 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NC[C@@H]4CCCO4)o3)cc2[C@H]1c1cccc(C)c1.

What is the InChIKey of 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

The InChIKey is NCCMARNHEWYCCW-PWUYWRBVSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-3-28(33)32-14-13-21-9-10-23(17-26(21)29(32)22-7-4-6-20(2)16-22)36-19-25-11-12-27(37-25)30(34)31-18-24-8-5-15-35-24/h4,6-7,9-12,16-17,24,29H,3,5,8,13-15,18-19H2,1-2H3,(H,31,34)/t24-,29+/m0/s1.

What are the key properties of 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?

5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93336109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).