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

C35H36N2O4 — CID 98265289

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

N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 98265289) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 98265289
• Molecular Formula: C35H36N2O4
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: Cc1ccc([C@@H]2c3cc(OCc4ccc(C(=O)NCc5ccccc5)o4)ccc3CCN2C(=O)C2CCCC2)cc1
• InChI: InChI=1S/C35H36N2O4/c1-24-11-13-27(14-12-24)33-31-21-29(16-15-26(31)19-20-37(33)35(39)28-9-5-6-10-28)40-23-30-17-18-32(41-30)34(38)36-22-25-7-3-2-4-8-25/h2-4,7-8,11-18,21,28,33H,5-6,9-10,19-20,22-23H2,1H3,(H,36,38)/t33-/m1/s1
• InChIKey: UNKYSAYCMYKKEW-MGBGTMOVSA-N
• XLogP: 6.76
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 98265289) is N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

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

The canonical SMILES for N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is Cc1ccc([C@@H]2c3cc(OCc4ccc(C(=O)NCc5ccccc5)o4)ccc3CCN2C(=O)C2CCCC2)cc1.

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

The InChIKey is UNKYSAYCMYKKEW-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-24-11-13-27(14-12-24)33-31-21-29(16-15-26(31)19-20-37(33)35(39)28-9-5-6-10-28)40-23-30-17-18-32(41-30)34(38)36-22-25-7-3-2-4-8-25/h2-4,7-8,11-18,21,28,33H,5-6,9-10,19-20,22-23H2,1H3,(H,36,38)/t33-/m1/s1.

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

N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 98265289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).