(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol

C23H31NO3 — CID 70491557

IUPAC(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
SMILESCC(CCCc1ccccc1)Oc1ccc([C@H]2C[C@@H](O)CCN2C)c(O)c1
InChIInChI=1S/C23H31NO3/c1-17(7-6-10-18-8-4-3-5-9-18)27-20-11-12-21(23(26)16-20)22-15-19(25)13-14-24(22)2/h3-5,8-9,11-12,16-17,19,22,25-26H,6-7,10,13-15H2,1-2H3/t17?,19-,22+/m0/s1
InChIKeyFAMAWLSNUFDNNW-BRPLTFKJSA-N
MW369.51 g/mol
LogP4.31
Rot. Bonds7

About (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol

(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol (PubChem CID 70491557) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
PubChem CID70491557
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
SMILESCC(CCCc1ccccc1)Oc1ccc([C@H]2C[C@@H](O)CCN2C)c(O)c1
InChIInChI=1S/C23H31NO3/c1-17(7-6-10-18-8-4-3-5-9-18)27-20-11-12-21(23(26)16-20)22-15-19(25)13-14-24(22)2/h3-5,8-9,11-12,16-17,19,22,25-26H,6-7,10,13-15H2,1-2H3/t17?,19-,22+/m0/s1
InChIKeyFAMAWLSNUFDNNW-BRPLTFKJSA-N
XLogP4.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
CID 70375008
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
CID 70375128
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
CID 19848829
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
CID 19856443

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol?
The IUPAC name of (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol (CID 70491557) is (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol.
What is the SMILES notation for (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol?
The canonical SMILES for (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol is CC(CCCc1ccccc1)Oc1ccc([C@H]2C[C@@H](O)CCN2C)c(O)c1.
What is the InChIKey of (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol?
The InChIKey is FAMAWLSNUFDNNW-BRPLTFKJSA-N. The full InChI is InChI=1S/C23H31NO3/c1-17(7-6-10-18-8-4-3-5-9-18)27-20-11-12-21(23(26)16-20)22-15-19(25)13-14-24(22)2/h3-5,8-9,11-12,16-17,19,22,25-26H,6-7,10,13-15H2,1-2H3/t17?,19-,22+/m0/s1.
What are the key properties of (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol?
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol has a molecular weight of 369.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 70491557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).