2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C36H60ClFN5O6+ — CID 165404547

IUPAC2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESC[N+]1(CC(Cl)CN)CCCC1N1CCC(CCCOc2ccc(CC(=O)N3CCC4(CC3)CN(C[C@H](O)C(O)[C@H](O)CO)C4)c(F)c2)CC1
InChIInChI=1S/C36H60ClFN5O6/c1-43(22-28(37)20-39)16-2-5-33(43)41-12-8-26(9-13-41)4-3-17-49-29-7-6-27(30(38)19-29)18-34(47)42-14-10-36(11-15-42)24-40(25-36)21-31(45)35(48)32(46)23-44/h6-7,19,26,28,31-33,35,44-46,48H,2-5,8-18,20-25,39H2,1H3/q+1/t28?,31-,32+,33?,35?,43?/m0/s1
InChIKeyNRWIZVYBSRXERX-UVHCSHSKSA-N
MW713.36 g/mol
LogP1.37
Rot. Bonds16

About 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 165404547) has the molecular formula C36H60ClFN5O6+ and a molecular weight of 713.36 g/mol. Its IUPAC name is 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID165404547
Molecular FormulaC36H60ClFN5O6+
Molecular Weight713.36 g/mol
Exact Mass712.42
IUPAC Name2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESC[N+]1(CC(Cl)CN)CCCC1N1CCC(CCCOc2ccc(CC(=O)N3CCC4(CC3)CN(C[C@H](O)C(O)[C@H](O)CO)C4)c(F)c2)CC1
InChIInChI=1S/C36H60ClFN5O6/c1-43(22-28(37)20-39)16-2-5-33(43)41-12-8-26(9-13-41)4-3-17-49-29-7-6-27(30(38)19-29)18-34(47)42-14-10-36(11-15-42)24-40(25-36)21-31(45)35(48)32(46)23-44/h6-7,19,26,28,31-33,35,44-46,48H,2-5,8-18,20-25,39H2,1H3/q+1/t28?,31-,32+,33?,35?,43?/m0/s1
InChIKeyNRWIZVYBSRXERX-UVHCSHSKSA-N
XLogP1.37
TPSA142.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.36
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 165404339
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 171744227
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde
CID 174188934
2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 156723824
1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
CID 174188963
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
CID 171744394
[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate
CID 171744344
2-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-piperidin-1-ylethanone
CID 123430480
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171744242
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
CID 171744289
2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 164962339
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone
CID 165404341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 165404547) is 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is C[N+]1(CC(Cl)CN)CCCC1N1CCC(CCCOc2ccc(CC(=O)N3CCC4(CC3)CN(C[C@H](O)C(O)[C@H](O)CO)C4)c(F)c2)CC1.
What is the InChIKey of 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is NRWIZVYBSRXERX-UVHCSHSKSA-N. The full InChI is InChI=1S/C36H60ClFN5O6/c1-43(22-28(37)20-39)16-2-5-33(43)41-12-8-26(9-13-41)4-3-17-49-29-7-6-27(30(38)19-29)18-34(47)42-14-10-36(11-15-42)24-40(25-36)21-31(45)35(48)32(46)23-44/h6-7,19,26,28,31-33,35,44-46,48H,2-5,8-18,20-25,39H2,1H3/q+1/t28?,31-,32+,33?,35?,43?/m0/s1.
What are the key properties of 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 713.36 g/mol, XLogP of 1.37, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 165404547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).