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

C32H34N2O5 — CID 93337143

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

5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide (PubChem CID 93337143) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
• PubChem CID: 93337143
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: 5-[[(1S)-2-(furan-2-carbonyl)-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)c2ccco2)c1
• InChI: InChI=1S/C32H34N2O5/c1-21(2)13-15-33-31(35)28-12-11-26(39-28)20-38-25-10-9-23-14-16-34(32(36)29-8-5-17-37-29)30(27(23)19-25)24-7-4-6-22(3)18-24/h4-12,17-19,21,30H,13-16,20H2,1-3H3,(H,33,35)/t30-/m0/s1
• InChIKey: BWUKBOXSCBMREP-PMERELPUSA-N
• XLogP: 6.32
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide (CID 93337143) is 5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[(1S)-2-(furan-2-carbonyl)-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)c2ccco2)c1.

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

The InChIKey is BWUKBOXSCBMREP-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-21(2)13-15-33-31(35)28-12-11-26(39-28)20-38-25-10-9-23-14-16-34(32(36)29-8-5-17-37-29)30(27(23)19-25)24-7-4-6-22(3)18-24/h4-12,17-19,21,30H,13-16,20H2,1-3H3,(H,33,35)/t30-/m0/s1.

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

5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide is sourced from PubChem (CID 93337143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).