5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide

C29H32N4O4S2 — CID 170731955

About 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide

5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide (PubChem CID 170731955) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide
• PubChem CID: 170731955
• Molecular Formula: C29H32N4O4S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.19
• IUPAC Name: 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide
• SMILES: C#Cc1nc(C(=O)N2[C@@H](CCCC)Cc3cc(OC)ccc3[C@@H]2c2ccc(S(=O)(=O)NC3CCC3)nc2)cs1
• InChI: InChI=1S/C29H32N4O4S2/c1-4-6-10-22-15-20-16-23(37-3)12-13-24(20)28(33(22)29(34)25-18-38-26(5-2)31-25)19-11-14-27(30-17-19)39(35,36)32-21-8-7-9-21/h2,11-14,16-18,21-22,28,32H,4,6-10,15H2,1,3H3/t22-,28-/m0/s1
• InChIKey: AEPOILYVSNHZOR-DWACAAAGSA-N
• XLogP: 4.71
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide?

The IUPAC name of 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide (CID 170731955) is 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide.

What is the SMILES notation for 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide?

The canonical SMILES for 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide is C#Cc1nc(C(=O)N2[C@@H](CCCC)Cc3cc(OC)ccc3[C@@H]2c2ccc(S(=O)(=O)NC3CCC3)nc2)cs1.

What is the InChIKey of 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide?

The InChIKey is AEPOILYVSNHZOR-DWACAAAGSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-4-6-10-22-15-20-16-23(37-3)12-13-24(20)28(33(22)29(34)25-18-38-26(5-2)31-25)19-11-14-27(30-17-19)39(35,36)32-21-8-7-9-21/h2,11-14,16-18,21-22,28,32H,4,6-10,15H2,1,3H3/t22-,28-/m0/s1.

What are the key properties of 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide?

5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide has a molecular weight of 564.73 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide is sourced from PubChem (CID 170731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).