(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide

C17H24N2O3S — CID 95619703

About (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide (PubChem CID 95619703) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
• PubChem CID: 95619703
• Molecular Formula: C17H24N2O3S
• Molecular Weight: 336.46 g/mol
• Exact Mass: 336.15
• IUPAC Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
• SMILES: C[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1
• InChI: InChI=1S/C17H24N2O3S/c1-13(17(20)18-10-14-7-9-23(21,22)12-14)19-8-6-15-4-2-3-5-16(15)11-19/h2-5,13-14H,6-12H2,1H3,(H,18,20)/t13-,14-/m1/s1
• InChIKey: YRABPAXFMJFKPG-ZIAGYGMSSA-N
• XLogP: 0.98
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.46
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?

The IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide (CID 95619703) is (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide.

What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?

The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide is C[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)N1CCc2ccccc2C1.

What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?

The InChIKey is YRABPAXFMJFKPG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13(17(20)18-10-14-7-9-23(21,22)12-14)19-8-6-15-4-2-3-5-16(15)11-19/h2-5,13-14H,6-12H2,1H3,(H,18,20)/t13-,14-/m1/s1.

What are the key properties of (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide has a molecular weight of 336.46 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide is sourced from PubChem (CID 95619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).