2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione

C29H21N5O2S — CID 69231704

About 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione

2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 69231704) has the molecular formula C29H21N5O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione
• PubChem CID: 69231704
• Molecular Formula: C29H21N5O2S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.14
• IUPAC Name: 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1C[C@H]1Cc2ccccc2CN1c1nnc(-c2ccc3cnccc3c2)s1
• InChI: InChI=1S/C29H21N5O2S/c35-27-24-7-3-4-8-25(24)28(36)34(27)17-23-14-18-5-1-2-6-22(18)16-33(23)29-32-31-26(37-29)20-9-10-21-15-30-12-11-19(21)13-20/h1-13,15,23H,14,16-17H2/t23-/m1/s1
• InChIKey: YNAGSVMTSWZFTA-HSZRJFAPSA-N
• XLogP: 4.98
• TPSA: 79.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
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-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 69231704) is 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1Cc2ccccc2CN1c1nnc(-c2ccc3cnccc3c2)s1.

What is the InChIKey of 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione?

The InChIKey is YNAGSVMTSWZFTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H21N5O2S/c35-27-24-7-3-4-8-25(24)28(36)34(27)17-23-14-18-5-1-2-6-22(18)16-33(23)29-32-31-26(37-29)20-9-10-21-15-30-12-11-19(21)13-20/h1-13,15,23H,14,16-17H2/t23-/m1/s1.

What are the key properties of 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione?

2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 503.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-2-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 69231704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).