2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone

C29H46FN3O6 — CID 156723843

IUPAC2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone
SMILESCC(CO)[C@@H](O)[C@H](O)[C@@H](O)CNCC1CN(C(=O)Cc2ccc(OCCC3CC4(CCNCC4)C3)cc2F)C1
InChIInChI=1S/C29H46FN3O6/c1-19(18-34)27(37)28(38)25(35)15-32-14-21-16-33(17-21)26(36)10-22-2-3-23(11-24(22)30)39-9-4-20-12-29(13-20)5-7-31-8-6-29/h2-3,11,19-21,25,27-28,31-32,34-35,37-38H,4-10,12-18H2,1H3/t19?,25-,27+,28+/m0/s1
InChIKeyXSBRDGKUDVXIGH-CBVRBYBGSA-N
MW551.70 g/mol
LogP0.68
Rot. Bonds14

About 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone

2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone (PubChem CID 156723843) has the molecular formula C29H46FN3O6 and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone
PubChem CID156723843
Molecular FormulaC29H46FN3O6
Molecular Weight551.70 g/mol
Exact Mass551.34
IUPAC Name2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone
SMILESCC(CO)[C@@H](O)[C@H](O)[C@@H](O)CNCC1CN(C(=O)Cc2ccc(OCCC3CC4(CCNCC4)C3)cc2F)C1
InChIInChI=1S/C29H46FN3O6/c1-19(18-34)27(37)28(38)25(35)15-32-14-21-16-33(17-21)26(36)10-22-2-3-23(11-24(22)30)39-9-4-20-12-29(13-20)5-7-31-8-6-29/h2-3,11,19-21,25,27-28,31-32,34-35,37-38H,4-10,12-18H2,1H3/t19?,25-,27+,28+/m0/s1
InChIKeyXSBRDGKUDVXIGH-CBVRBYBGSA-N
XLogP0.68
TPSA134.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

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-[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
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 166039724
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165024454
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-[2-fluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-piperidin-1-ylethanone
CID 123430480
4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-chloro-N,N-dimethylbenzamide;ethane
CID 142320936
propan-2-yl 3-[2-[4-[2-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-oxoethyl]-3,5-difluorophenoxy]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 167070473
7-[[1-[2-[2-fluoro-4-[3-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]acetyl]azetidin-3-yl]methylamino]heptanoic acid
CID 167070424
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-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 165404339
2-[4-(2-cyclopropylethoxy)-2-fluorophenyl]-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 123564863

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone (CID 156723843) is 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone is CC(CO)[C@@H](O)[C@H](O)[C@@H](O)CNCC1CN(C(=O)Cc2ccc(OCCC3CC4(CCNCC4)C3)cc2F)C1.
What is the InChIKey of 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone?
The InChIKey is XSBRDGKUDVXIGH-CBVRBYBGSA-N. The full InChI is InChI=1S/C29H46FN3O6/c1-19(18-34)27(37)28(38)25(35)15-32-14-21-16-33(17-21)26(36)10-22-2-3-23(11-24(22)30)39-9-4-20-12-29(13-20)5-7-31-8-6-29/h2-3,11,19-21,25,27-28,31-32,34-35,37-38H,4-10,12-18H2,1H3/t19?,25-,27+,28+/m0/s1.
What are the key properties of 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone?
2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone has a molecular weight of 551.70 g/mol, XLogP of 0.68, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(7-azaspiro[3.5]nonan-2-yl)ethoxy]-2-fluorophenyl]-1-[3-[[[(2S,3S,4R)-2,3,4,6-tetrahydroxy-5-methylhexyl]amino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 156723843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).