(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C25H33NO4 — CID 51499488

IUPAC(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC
InChIInChI=1S/C25H33NO4/c1-4-14-30-24-18(6-5-7-23(24)29-3)17-26-20-10-11-21(26)16-25(27,15-20)19-8-12-22(28-2)13-9-19/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?
InChIKeyRAZCJLOUWJERIA-KEVCNVLYSA-N
MW411.54 g/mol
LogP4.51
Rot. Bonds8

About (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51499488) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51499488
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC
InChIInChI=1S/C25H33NO4/c1-4-14-30-24-18(6-5-7-23(24)29-3)17-26-20-10-11-21(26)16-25(27,15-20)19-8-12-22(28-2)13-9-19/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?
InChIKeyRAZCJLOUWJERIA-KEVCNVLYSA-N
XLogP4.51
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;8-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171671572
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966019
(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137280
8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673665
8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110233943
(1R,5R)-3-(4-methoxyphenyl)-8-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98133189
(1R,5S)-8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504275
(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137387
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 51499488) is (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cccc1OC.
What is the InChIKey of (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RAZCJLOUWJERIA-KEVCNVLYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-14-30-24-18(6-5-7-23(24)29-3)17-26-20-10-11-21(26)16-25(27,15-20)19-8-12-22(28-2)13-9-19/h5-9,12-13,20-21,27H,4,10-11,14-17H2,1-3H3/t20-,21+,25?.
What are the key properties of (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 411.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51499488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).