2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C31H55ClFN5O7 — CID 171744441

About 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 171744441) has the molecular formula C31H55ClFN5O7 and a molecular weight of 664.26 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 171744441
• Molecular Formula: C31H55ClFN5O7
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.38
• IUPAC Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• SMILES: O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CC2(CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)C1
• InChI: InChI=1S/C31H55ClFN5O7/c32-22-12-34-30(35-13-22)37-7-5-20(6-8-37)2-1-9-45-23-4-3-21(24(33)11-23)10-27(42)38-18-31(19-38)16-36(17-31)14-25(40)28(43)29(44)26(41)15-39/h20-26,28-30,34-35,39-41,43-44H,1-19H2/t21?,22?,23?,24?,25-,26+,28+,29+,30?/m0/s1
• InChIKey: PTDHQGQOBJQILM-ASIFTOSGSA-N
• XLogP: -0.94
• TPSA: 161.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 171744441) is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CC2(CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2)C1.

What is the InChIKey of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The InChIKey is PTDHQGQOBJQILM-ASIFTOSGSA-N. The full InChI is InChI=1S/C31H55ClFN5O7/c32-22-12-34-30(35-13-22)37-7-5-20(6-8-37)2-1-9-45-23-4-3-21(24(33)11-23)10-27(42)38-18-31(19-38)16-36(17-31)14-25(40)28(43)29(44)26(41)15-39/h20-26,28-30,34-35,39-41,43-44H,1-19H2/t21?,22?,23?,24?,25-,26+,28+,29+,30?/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 664.26 g/mol, XLogP of -0.94, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[6-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 171744441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).