2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

C31H57ClFN5O7 — CID 164773821

About 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (PubChem CID 164773821) has the molecular formula C31H57ClFN5O7 and a molecular weight of 666.28 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• PubChem CID: 164773821
• Molecular Formula: C31H57ClFN5O7
• Molecular Weight: 666.28 g/mol
• Exact Mass: 665.39
• IUPAC Name: 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• SMILES: O=C(CC1CCC(COCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
• InChI: InChI=1S/C31H57ClFN5O7/c32-24-13-35-31(36-14-24)37-7-5-20(6-8-37)2-1-9-45-19-21-3-4-23(25(33)10-21)11-28(42)38-16-22(17-38)12-34-15-26(40)29(43)30(44)27(41)18-39/h20-27,29-31,34-36,39-41,43-44H,1-19H2/t21?,23?,24?,25?,26-,27+,29+,30+,31?/m0/s1
• InChIKey: SUSKVXMXNNJLKU-NAXUNOEQSA-N
• XLogP: -0.79
• TPSA: 170.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.28
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	8
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]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (CID 164773821) is 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is O=C(CC1CCC(COCCCC2CCN(C3NCC(Cl)CN3)CC2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.

What is the InChIKey of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The InChIKey is SUSKVXMXNNJLKU-NAXUNOEQSA-N. The full InChI is InChI=1S/C31H57ClFN5O7/c32-24-13-35-31(36-14-24)37-7-5-20(6-8-37)2-1-9-45-19-21-3-4-23(25(33)10-21)11-28(42)38-16-22(17-38)12-34-15-26(40)29(43)30(44)27(41)18-39/h20-27,29-31,34-36,39-41,43-44H,1-19H2/t21?,23?,24?,25?,26-,27+,29+,30+,31?/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone has a molecular weight of 666.28 g/mol, XLogP of -0.79, 17 rotatable bonds, 8 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]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 164773821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).