(2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C27H28N2O4 — CID 92996445

About (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

(2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 92996445) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• PubChem CID: 92996445
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• SMILES: Cc1cccc([C@H]2c3cc(O[C@H](C)C(=O)NC4CC4)ccc3CCN2C(=O)c2ccco2)c1
• InChI: InChI=1S/C27H28N2O4/c1-17-5-3-6-20(15-17)25-23-16-22(33-18(2)26(30)28-21-9-10-21)11-8-19(23)12-13-29(25)27(31)24-7-4-14-32-24/h3-8,11,14-16,18,21,25H,9-10,12-13H2,1-2H3,(H,28,30)/t18-,25+/m1/s1
• InChIKey: OJIDNMJELYJVPO-CJAUYULYSA-N
• XLogP: 4.42
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The IUPAC name of (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 92996445) is (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

What is the SMILES notation for (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The canonical SMILES for (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is Cc1cccc([C@H]2c3cc(O[C@H](C)C(=O)NC4CC4)ccc3CCN2C(=O)c2ccco2)c1.

What is the InChIKey of (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The InChIKey is OJIDNMJELYJVPO-CJAUYULYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-5-3-6-20(15-17)25-23-16-22(33-18(2)26(30)28-21-9-10-21)11-8-19(23)12-13-29(25)27(31)24-7-4-14-32-24/h3-8,11,14-16,18,21,25H,9-10,12-13H2,1-2H3,(H,28,30)/t18-,25+/m1/s1.

What are the key properties of (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

(2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 444.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 92996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).