(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C24H31NO3 — CID 170706271

IUPAC(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3CCCc4cc(O)ccc43)cc2)CC1
InChIInChI=1S/C24H31NO3/c1-27-24(28-2)18-12-14-25(15-13-18)20-8-6-17(7-9-20)22-5-3-4-19-16-21(26)10-11-23(19)22/h6-11,16,18,22,24,26H,3-5,12-15H2,1-2H3/t22-/m0/s1
InChIKeyIEKIIEFZYONHLW-QFIPXVFZSA-N
MW381.52 g/mol
LogP4.70
Rot. Bonds5

About (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170706271) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID170706271
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3CCCc4cc(O)ccc43)cc2)CC1
InChIInChI=1S/C24H31NO3/c1-27-24(28-2)18-12-14-25(15-13-18)20-8-6-17(7-9-20)22-5-3-4-19-16-21(26)10-11-23(19)22/h6-11,16,18,22,24,26H,3-5,12-15H2,1-2H3/t22-/m0/s1
InChIKeyIEKIIEFZYONHLW-QFIPXVFZSA-N
XLogP4.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175994168
1-[4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170707093
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170705963
(5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706311
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148
(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170649255
(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol
CID 170706357
(3S,4S)-3-cyclohexyl-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-3-methyl-1,4-dihydroisochromen-7-ol
CID 170707135
(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170707056
2-[(5R,6R)-6-cyclopentyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
CID 171059030

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170706271) is (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@@H]3CCCc4cc(O)ccc43)cc2)CC1.
What is the InChIKey of (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is IEKIIEFZYONHLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO3/c1-27-24(28-2)18-12-14-25(15-13-18)20-8-6-17(7-9-20)22-5-3-4-19-16-21(26)10-11-23(19)22/h6-11,16,18,22,24,26H,3-5,12-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 381.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170706271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).