(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H27N3O5S — CID 41234149

About (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41234149) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 41234149
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1cccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)c1
• InChI: InChI=1S/C23H27N3O5S/c1-31-21-8-4-7-20(14-21)26-16-19(13-22(26)27)23(28)24-10-12-32(29,30)25-11-9-17-5-2-3-6-18(17)15-25/h2-8,14,19H,9-13,15-16H2,1H3,(H,24,28)/t19-/m1/s1
• InChIKey: PZRQGWHZRQNYML-LJQANCHMSA-N
• XLogP: 1.55
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 41234149) is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)c1.

What is the InChIKey of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is PZRQGWHZRQNYML-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-31-21-8-4-7-20(14-21)26-16-19(13-22(26)27)23(28)24-10-12-32(29,30)25-11-9-17-5-2-3-6-18(17)15-25/h2-8,14,19H,9-13,15-16H2,1H3,(H,24,28)/t19-/m1/s1.

What are the key properties of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41234149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).