(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone

C47H66N2O9 — CID 159931128

IUPAC(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
SMILESCOc1ccc(C(=O)CO[C@@H]2CCCCC2N2CC[C@@H](OCc3ccccc3)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCCC2N2CC[C@@H](O)C2)cc1OC
InChIInChI=1S/C27H35NO5.C20H31NO4/c1-30-26-13-12-21(16-27(26)31-2)24(29)19-33-25-11-7-6-10-23(25)28-15-14-22(17-28)32-18-20-8-4-3-5-9-20;1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h3-5,8-9,12-13,16,22-23,25H,6-7,10-11,14-15,17-19H2,1-2H3;7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t22-,23?,25-;16-,17?,18-/m11/s1
InChIKeyNZQNMGJAPCGXGC-FWUOMSDJSA-N
MW803.05 g/mol
LogP7.15
Rot. Bonds17

About (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone

(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone (PubChem CID 159931128) has the molecular formula C47H66N2O9 and a molecular weight of 803.05 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
PubChem CID159931128
Molecular FormulaC47H66N2O9
Molecular Weight803.05 g/mol
Exact Mass802.48
IUPAC Name(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
SMILESCOc1ccc(C(=O)CO[C@@H]2CCCCC2N2CC[C@@H](OCc3ccccc3)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCCC2N2CC[C@@H](O)C2)cc1OC
InChIInChI=1S/C27H35NO5.C20H31NO4/c1-30-26-13-12-21(16-27(26)31-2)24(29)19-33-25-11-7-6-10-23(25)28-15-14-22(17-28)32-18-20-8-4-3-5-9-20;1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h3-5,8-9,12-13,16,22-23,25H,6-7,10-11,14-15,17-19H2,1-2H3;7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t22-,23?,25-;16-,17?,18-/m11/s1
InChIKeyNZQNMGJAPCGXGC-FWUOMSDJSA-N
XLogP7.15
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.05
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone with MolForge

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Related Compounds

(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
CID 91052906
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
CID 67314911
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone?
The IUPAC name of (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone (CID 159931128) is (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone.
What is the SMILES notation for (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone?
The canonical SMILES for (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone is COc1ccc(C(=O)CO[C@@H]2CCCCC2N2CC[C@@H](OCc3ccccc3)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCCC2N2CC[C@@H](O)C2)cc1OC.
What is the InChIKey of (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone?
The InChIKey is NZQNMGJAPCGXGC-FWUOMSDJSA-N. The full InChI is InChI=1S/C27H35NO5.C20H31NO4/c1-30-26-13-12-21(16-27(26)31-2)24(29)19-33-25-11-7-6-10-23(25)28-15-14-22(17-28)32-18-20-8-4-3-5-9-20;1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h3-5,8-9,12-13,16,22-23,25H,6-7,10-11,14-15,17-19H2,1-2H3;7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t22-,23?,25-;16-,17?,18-/m11/s1.
What are the key properties of (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone?
(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone has a molecular weight of 803.05 g/mol, XLogP of 7.15, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone is sourced from PubChem (CID 159931128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).