2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione

C26H24N4O4S — CID 166492762

About 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 166492762) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 166492762
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione
• SMILES: O=C(c1cncs1)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)NCC3)C1
• InChI: InChI=1S/C26H24N4O4S/c31-24-18-5-1-2-6-19(18)25(32)30(24)14-20-23-16(8-10-28-20)4-3-7-21(23)34-17-9-11-29(13-17)26(33)22-12-27-15-35-22/h1-7,12,15,17,20,28H,8-11,13-14H2/t17-,20+/m0/s1
• InChIKey: YYCDOQQIKOBOGF-FXAWDEMLSA-N
• XLogP: 2.92
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 166492762) is 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione is O=C(c1cncs1)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)NCC3)C1.

What is the InChIKey of 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is YYCDOQQIKOBOGF-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-24-18-5-1-2-6-19(18)25(32)30(24)14-20-23-16(8-10-28-20)4-3-7-21(23)34-17-9-11-29(13-17)26(33)22-12-27-15-35-22/h1-7,12,15,17,20,28H,8-11,13-14H2/t17-,20+/m0/s1.

What are the key properties of 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione?

2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 488.57 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 166492762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).