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

C33H58ClF2N5O7 — CID 164773828

IUPAC2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
SMILESO=C(CC1C(F)CC(OCCC2CC(C3CCN(C4NCC(Cl)CN4)CC3)C2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
InChIInChI=1S/C33H58ClF2N5O7/c34-23-13-38-33(39-14-23)40-4-1-21(2-5-40)22-7-19(8-22)3-6-48-24-9-26(35)25(27(36)10-24)11-30(45)41-16-20(17-41)12-37-15-28(43)31(46)32(47)29(44)18-42/h19-29,31-33,37-39,42-44,46-47H,1-18H2/t19?,22?,23?,24?,25?,26?,27?,28-,29+,31+,32+,33?/m0/s1
InChIKeyAOEZMZUXMAPRMH-QJBLNAJCSA-N
MW710.30 g/mol
LogP-0.46
Rot. Bonds16

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

2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (PubChem CID 164773828) has the molecular formula C33H58ClF2N5O7 and a molecular weight of 710.30 g/mol. Its IUPAC name is 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
PubChem CID164773828
Molecular FormulaC33H58ClF2N5O7
Molecular Weight710.30 g/mol
Exact Mass709.40
IUPAC Name2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
SMILESO=C(CC1C(F)CC(OCCC2CC(C3CCN(C4NCC(Cl)CN4)CC3)C2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
InChIInChI=1S/C33H58ClF2N5O7/c34-23-13-38-33(39-14-23)40-4-1-21(2-5-40)22-7-19(8-22)3-6-48-24-9-26(35)25(27(36)10-24)11-30(45)41-16-20(17-41)12-37-15-28(43)31(46)32(47)29(44)18-42/h19-29,31-33,37-39,42-44,46-47H,1-18H2/t19?,22?,23?,24?,25?,26?,27?,28-,29+,31+,32+,33?/m0/s1
InChIKeyAOEZMZUXMAPRMH-QJBLNAJCSA-N
XLogP-0.46
TPSA170.02 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]azetidin-1-yl]ethanone
CID 164773829
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
2-[3-[3,5-difluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]-6-azaspiro[2.5]octane-6-carbaldehyde
CID 164773736
2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethanone
CID 171744312
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
2-[2,6-difluoro-4-[3-[1-[5-(methoxymethyl)-1,3-diazinan-2-yl]piperidin-4-yl]propoxy]cyclohexyl]-1-[(3S)-3-[[[3-hydroxy-2,2-bis(hydroxymethyl)propyl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 164773811
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
[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate
CID 164773797
2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid
CID 164773785
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide
CID 164773818
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
1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
CID 164773750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (CID 164773828) is 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-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-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is O=C(CC1C(F)CC(OCCC2CC(C3CCN(C4NCC(Cl)CN4)CC3)C2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.
What is the InChIKey of 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?
The InChIKey is AOEZMZUXMAPRMH-QJBLNAJCSA-N. The full InChI is InChI=1S/C33H58ClF2N5O7/c34-23-13-38-33(39-14-23)40-4-1-21(2-5-40)22-7-19(8-22)3-6-48-24-9-26(35)25(27(36)10-24)11-30(45)41-16-20(17-41)12-37-15-28(43)31(46)32(47)29(44)18-42/h19-29,31-33,37-39,42-44,46-47H,1-18H2/t19?,22?,23?,24?,25?,26?,27?,28-,29+,31+,32+,33?/m0/s1.
What are the key properties of 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?
2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone has a molecular weight of 710.30 g/mol, XLogP of -0.46, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]cyclobutyl]ethoxy]-2,6-difluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 164773828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).