5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide

C33H40N2O4 — CID 93337116

About 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide

5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide (PubChem CID 93337116) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
• PubChem CID: 93337116
• Molecular Formula: C33H40N2O4
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.30
• IUPAC Name: 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
• SMILES: Cc1cccc([C@@H]2c3cc(OCc4ccc(C(=O)NCCC(C)C)o4)ccc3CCN2C(=O)C2CCCC2)c1
• InChI: InChI=1S/C33H40N2O4/c1-22(2)15-17-34-32(36)30-14-13-28(39-30)21-38-27-12-11-24-16-18-35(33(37)25-8-4-5-9-25)31(29(24)20-27)26-10-6-7-23(3)19-26/h6-7,10-14,19-20,22,25,31H,4-5,8-9,15-18,21H2,1-3H3,(H,34,36)/t31-/m1/s1
• InChIKey: DMXOOEDDNXZDIK-WJOKGBTCSA-N
• XLogP: 6.61
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide (CID 93337116) is 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide is Cc1cccc([C@@H]2c3cc(OCc4ccc(C(=O)NCCC(C)C)o4)ccc3CCN2C(=O)C2CCCC2)c1.

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

The InChIKey is DMXOOEDDNXZDIK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-22(2)15-17-34-32(36)30-14-13-28(39-30)21-38-27-12-11-24-16-18-35(33(37)25-8-4-5-9-25)31(29(24)20-27)26-10-6-7-23(3)19-26/h6-7,10-14,19-20,22,25,31H,4-5,8-9,15-18,21H2,1-3H3,(H,34,36)/t31-/m1/s1.

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

5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide has a molecular weight of 528.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide is sourced from PubChem (CID 93337116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).