(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol

C32H52N2O4 — CID 124827570

IUPAC(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)CN(C[C@@H](O)COc1ccc(OC[C@@H](O)CN3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2
InChIInChI=1S/C32H52N2O4/c1-29(2)23-11-13-31(29,5)21-33(15-23)17-25(35)19-37-27-7-9-28(10-8-27)38-20-26(36)18-34-16-24-12-14-32(6,22-34)30(24,3)4/h7-10,23-26,35-36H,11-22H2,1-6H3/t23-,24+,25-,26+,31+,32-
InChIKeyQGHVACNSTKVODF-WGCYCPRVSA-N
MW528.78 g/mol
LogP4.68
Rot. Bonds10

About (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol

(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol (PubChem CID 124827570) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
PubChem CID124827570
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)CN(C[C@@H](O)COc1ccc(OC[C@@H](O)CN3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2
InChIInChI=1S/C32H52N2O4/c1-29(2)23-11-13-31(29,5)21-33(15-23)17-25(35)19-37-27-7-9-28(10-8-27)38-20-26(36)18-34-16-24-12-14-32(6,22-34)30(24,3)4/h7-10,23-26,35-36H,11-22H2,1-6H3/t23-,24+,25-,26+,31+,32-
InChIKeyQGHVACNSTKVODF-WGCYCPRVSA-N
XLogP4.68
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[(2S)-2-hydroxy-3-[(1R,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 98193485
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237688
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol (CID 124827570) is (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)CN(C[C@@H](O)COc1ccc(OC[C@@H](O)CN3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2.
What is the InChIKey of (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
The InChIKey is QGHVACNSTKVODF-WGCYCPRVSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-29(2)23-11-13-31(29,5)21-33(15-23)17-25(35)19-37-27-7-9-28(10-8-27)38-20-26(36)18-34-16-24-12-14-32(6,22-34)30(24,3)4/h7-10,23-26,35-36H,11-22H2,1-6H3/t23-,24+,25-,26+,31+,32-.
What are the key properties of (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol?
(2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol has a molecular weight of 528.78 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2S)-2-hydroxy-3-[(1S,5R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propoxy]phenoxy]-3-[(1R,5S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]propan-2-ol is sourced from PubChem (CID 124827570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).