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

C25H31NO4 — CID 98137280

IUPAC(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1O
InChIInChI=1S/C25H31NO4/c1-4-5-18-12-17(13-23(30-3)24(18)27)16-26-20-8-9-21(26)15-25(28,14-20)19-6-10-22(29-2)11-7-19/h4,6-7,10-13,20-21,27-28H,1,5,8-9,14-16H2,2-3H3/t20-,21-/m0/s1
InChIKeyIURQOJBLZMDDEA-SFTDATJTSA-N
MW409.53 g/mol
LogP4.15
Rot. Bonds7

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

(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137280) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137280
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1O
InChIInChI=1S/C25H31NO4/c1-4-5-18-12-17(13-23(30-3)24(18)27)16-26-20-8-9-21(26)15-25(28,14-20)19-6-10-22(29-2)11-7-19/h4,6-7,10-13,20-21,27-28H,1,5,8-9,14-16H2,2-3H3/t20-,21-/m0/s1
InChIKeyIURQOJBLZMDDEA-SFTDATJTSA-N
XLogP4.15
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673665
(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137285
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966019
(1R,5S)-3-(4-methoxyphenyl)-8-[(3-methoxy-2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51499488
8-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966028
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415
(1R,5S)-3-(4-fluorophenyl)-8-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 92594258
4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2-methoxy-6-prop-2-enylphenol
CID 120780624
(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51495444
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxy-6-prop-2-enylphenol
CID 111122832
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955171

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (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) is (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is C=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc(OC)c1O.
What is the InChIKey of (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is IURQOJBLZMDDEA-SFTDATJTSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-5-18-12-17(13-23(30-3)24(18)27)16-26-20-8-9-21(26)15-25(28,14-20)19-6-10-22(29-2)11-7-19/h4,6-7,10-13,20-21,27-28H,1,5,8-9,14-16H2,2-3H3/t20-,21-/m0/s1.
What are the key properties of (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 409.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).