5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid

C32H55ClFN5O6S — CID 171744384

About 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid

5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid (PubChem CID 171744384) has the molecular formula C32H55ClFN5O6S and a molecular weight of 692.34 g/mol. Its IUPAC name is 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid
• PubChem CID: 171744384
• Molecular Formula: C32H55ClFN5O6S
• Molecular Weight: 692.34 g/mol
• Exact Mass: 691.35
• IUPAC Name: 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid
• SMILES: O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CCC2(CC1)CCN2C(=O)CCCCS(=O)(=O)O
• InChI: InChI=1S/C32H55ClFN5O6S/c33-26-22-35-31(36-23-26)38-13-8-24(9-14-38)4-3-18-45-27-7-6-25(28(34)21-27)20-30(41)37-15-10-32(11-16-37)12-17-39(32)29(40)5-1-2-19-46(42,43)44/h24-28,31,35-36H,1-23H2,(H,42,43,44)
• InChIKey: UFUOOGRTKHTDLC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.34
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid?

The IUPAC name of 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid (CID 171744384) is 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid.

What is the SMILES notation for 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid?

The canonical SMILES for 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid is O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CCC2(CC1)CCN2C(=O)CCCCS(=O)(=O)O.

What is the InChIKey of 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid?

The InChIKey is UFUOOGRTKHTDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55ClFN5O6S/c33-26-22-35-31(36-23-26)38-13-8-24(9-14-38)4-3-18-45-27-7-6-25(28(34)21-27)20-30(41)37-15-10-32(11-16-37)12-17-39(32)29(40)5-1-2-19-46(42,43)44/h24-28,31,35-36H,1-23H2,(H,42,43,44).

What are the key properties of 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid?

5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid has a molecular weight of 692.34 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]-1,7-diazaspiro[3.5]nonan-1-yl]-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 171744384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).