(2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C28H34N2O4 — CID 93334014

About (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 93334014) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 93334014
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• SMILES: Cc1ccc([C@@H]2c3cc(O[C@@H](C)C(=O)NC[C@@H]4CCCO4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C28H34N2O4/c1-18-5-7-21(8-6-18)26-25-16-23(34-19(2)27(31)29-17-24-4-3-15-33-24)12-11-20(25)13-14-30(26)28(32)22-9-10-22/h5-8,11-12,16,19,22,24,26H,3-4,9-10,13-15,17H2,1-2H3,(H,29,31)/t19-,24-,26+/m0/s1
• InChIKey: SVJBZRJOHBCXCL-VFHOHQAYSA-N
• XLogP: 3.94
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 93334014) is (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is Cc1ccc([C@@H]2c3cc(O[C@@H](C)C(=O)NC[C@@H]4CCCO4)ccc3CCN2C(=O)C2CC2)cc1.

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

The InChIKey is SVJBZRJOHBCXCL-VFHOHQAYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18-5-7-21(8-6-18)26-25-16-23(34-19(2)27(31)29-17-24-4-3-15-33-24)12-11-20(25)13-14-30(26)28(32)22-9-10-22/h5-8,11-12,16,19,22,24,26H,3-4,9-10,13-15,17H2,1-2H3,(H,29,31)/t19-,24-,26+/m0/s1.

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

(2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 462.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 93334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).