2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

C₃₁H₅₅ClFN₅O₆ — CID 171744398

About 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (PubChem CID 171744398) has the molecular formula C₃₁H₅₅ClFN₅O₆ and a molecular weight of 648.26 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
• PubChem CID: 171744398
• Molecular Formula: C₃₁H₅₅ClFN₅O₆
• Molecular Weight: 648.26 g/mol
• Exact Mass: 647.38
• IUPAC Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
• SMILES: O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CCC2(CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2)C1
• InChI: InChI=1S/C31H55ClFN5O6/c32-23-14-34-30(35-15-23)37-8-5-21(6-9-37)2-1-11-44-24-4-3-22(25(33)13-24)12-28(42)38-10-7-31(20-38)18-36(19-31)16-26(40)29(43)27(41)17-39/h21-27,29-30,34-35,39-41,43H,1-20H2/t22?,23?,24?,25?,26-,27+,29-,30?/m0/s1
• InChIKey: HWVGXLOWYHQBIR-JJRLTNSJSA-N
• XLogP: 0.09
• TPSA: 141.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.26
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (CID 171744398) is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-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-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is O=C(CC1CCC(OCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CCC2(CN(C[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-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The InChIKey is HWVGXLOWYHQBIR-JJRLTNSJSA-N. The full InChI is InChI=1S/C31H55ClFN5O6/c32-23-14-34-30(35-15-23)37-8-5-21(6-9-37)2-1-11-44-24-4-3-22(25(33)13-24)12-28(42)38-10-7-31(20-38)18-36(19-31)16-26(40)29(43)27(41)17-39/h21-27,29-30,34-35,39-41,43H,1-20H2/t22?,23?,24?,25?,26-,27+,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-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone has a molecular weight of 648.26 g/mol, XLogP of 0.09, 13 rotatable bonds, 6 hydrogen bond donors, and 10 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-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is sourced from PubChem (CID 171744398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171744398 — identifiers, structure, computed properties (public domain)

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