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

C29H34N2O3 — CID 170705963

IUPAC(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccncc3)cc2)CC1
InChIInChI=1S/C29H34N2O3/c1-33-29(34-2)22-13-17-31(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30-16-12-20)9-5-23-19-25(32)8-10-27(23)28/h3-4,6-8,10-12,15-16,19,22,26,28-29,32H,5,9,13-14,17-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyQJYTYPKNTZORRY-IAPPQJPRSA-N
MW458.60 g/mol
LogP5.48
Rot. Bonds6

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

(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170705963) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID170705963
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccncc3)cc2)CC1
InChIInChI=1S/C29H34N2O3/c1-33-29(34-2)22-13-17-31(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30-16-12-20)9-5-23-19-25(32)8-10-27(23)28/h3-4,6-8,10-12,15-16,19,22,26,28-29,32H,5,9,13-14,17-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyQJYTYPKNTZORRY-IAPPQJPRSA-N
XLogP5.48
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148
(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494
(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-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175994168
4-(dimethoxymethyl)-1-[4-[(1R,2S)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706641
(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170649255
(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706271
2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142368171
1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170707056

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170705963) is (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccncc3)cc2)CC1.
What is the InChIKey of (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is QJYTYPKNTZORRY-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-33-29(34-2)22-13-17-31(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30-16-12-20)9-5-23-19-25(32)8-10-27(23)28/h3-4,6-8,10-12,15-16,19,22,26,28-29,32H,5,9,13-14,17-18H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 458.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170705963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).