3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one

C33H38FN7OS — CID 145490652

About 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 145490652) has the molecular formula C33H38FN7OS and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 145490652
• Molecular Formula: C33H38FN7OS
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.28
• IUPAC Name: 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CN(C)Cc1cn(CCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc(c56)C4S)CC3)C2=O)nn1
• InChI: InChI=1S/C33H38FN7OS/c1-37(2)20-26-21-40(36-35-26)18-17-39-22-41(27-11-9-25(34)10-12-27)33(32(39)42)13-15-38(16-14-33)29-19-24-7-3-5-23-6-4-8-28(30(23)24)31(29)43/h3-12,21,29,31,43H,13-20,22H2,1-2H3/t29-,31?/m0/s1
• InChIKey: DBENPURXARNPQL-QHSFNAQHSA-N
• XLogP: 4.37
• TPSA: 60.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 145490652) is 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one is CN(C)Cc1cn(CCN2CN(c3ccc(F)cc3)C3(CCN([C@H]4Cc5cccc6cccc(c56)C4S)CC3)C2=O)nn1.

What is the InChIKey of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is DBENPURXARNPQL-QHSFNAQHSA-N. The full InChI is InChI=1S/C33H38FN7OS/c1-37(2)20-26-21-40(36-35-26)18-17-39-22-41(27-11-9-25(34)10-12-27)33(32(39)42)13-15-38(16-14-33)29-19-24-7-3-5-23-6-4-8-28(30(23)24)31(29)43/h3-12,21,29,31,43H,13-20,22H2,1-2H3/t29-,31?/m0/s1.

What are the key properties of 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 599.78 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 145490652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).