(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C41H48N2O4 — CID 98308819

IUPAC(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc(C2(c3ccc(OC[C@@H](O)CN4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1
InChIInChI=1S/C41H48N2O4/c44-33(27-42-23-7-1-8-24-42)29-46-35-19-15-31(16-20-35)41(39-13-5-3-11-37(39)38-12-4-6-14-40(38)41)32-17-21-36(22-18-32)47-30-34(45)28-43-25-9-2-10-26-43/h3-6,11-22,33-34,44-45H,1-2,7-10,23-30H2/t33-,34-/m0/s1
InChIKeyUKHGGWAKHYGULF-HEVIKAOCSA-N
MW632.85 g/mol
LogP6.50
Rot. Bonds12

About (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 98308819) has the molecular formula C41H48N2O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID98308819
Molecular FormulaC41H48N2O4
Molecular Weight632.85 g/mol
Exact Mass632.36
IUPAC Name(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESO[C@H](COc1ccc(C2(c3ccc(OC[C@@H](O)CN4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1
InChIInChI=1S/C41H48N2O4/c44-33(27-42-23-7-1-8-24-42)29-46-35-19-15-31(16-20-35)41(39-13-5-3-11-37(39)38-12-4-6-14-40(38)41)32-17-21-36(22-18-32)47-30-34(45)28-43-25-9-2-10-26-43/h3-6,11-22,33-34,44-45H,1-2,7-10,23-30H2/t33-,34-/m0/s1
InChIKeyUKHGGWAKHYGULF-HEVIKAOCSA-N
XLogP6.50
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
2-[[4-[9-[4-(2,3-dihydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]methyl]propane-1,3-diol
CID 71003793
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
2-[9-[4-(2-piperidin-1-ylethoxy)phenyl]fluoren-9-yl]phenol
CID 174662801
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
3-[4-[9-[4-(2-hydroxy-3-methoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propane-1,2-diol
CID 71003810
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 98308819) is (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is O[C@H](COc1ccc(C2(c3ccc(OC[C@@H](O)CN4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1.
What is the InChIKey of (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is UKHGGWAKHYGULF-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H48N2O4/c44-33(27-42-23-7-1-8-24-42)29-46-35-19-15-31(16-20-35)41(39-13-5-3-11-37(39)38-12-4-6-14-40(38)41)32-17-21-36(22-18-32)47-30-34(45)28-43-25-9-2-10-26-43/h3-6,11-22,33-34,44-45H,1-2,7-10,23-30H2/t33-,34-/m0/s1.
What are the key properties of (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 632.85 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 98308819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).