[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate

C25H33NO6S — CID 141305444

IUPAC[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate
SMILESCCCC1N2CCC(O)C1(c1ccc(OCc3ccccc3)cc1)C(O)CC2OS(C)(=O)=O
InChIInChI=1S/C25H33NO6S/c1-3-7-21-25(19-10-12-20(13-11-19)31-17-18-8-5-4-6-9-18)22(27)14-15-26(21)24(16-23(25)28)32-33(2,29)30/h4-6,8-13,21-24,27-28H,3,7,14-17H2,1-2H3
InChIKeyCXLBCPFJHYAIMX-UHFFFAOYSA-N
MW475.61 g/mol
LogP2.81
Rot. Bonds8

About [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate

[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate (PubChem CID 141305444) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate
PubChem CID141305444
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate
SMILESCCCC1N2CCC(O)C1(c1ccc(OCc3ccccc3)cc1)C(O)CC2OS(C)(=O)=O
InChIInChI=1S/C25H33NO6S/c1-3-7-21-25(19-10-12-20(13-11-19)31-17-18-8-5-4-6-9-18)22(27)14-15-26(21)24(16-23(25)28)32-33(2,29)30/h4-6,8-13,21-24,27-28H,3,7,14-17H2,1-2H3
InChIKeyCXLBCPFJHYAIMX-UHFFFAOYSA-N
XLogP2.81
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate with MolForge

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Related Compounds

5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid
CID 71542910
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CID 113079245
(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol
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1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713322
2,2-dimethyl-3-(4-phenylmethoxyphenyl)cyclobutan-1-ol
CID 81416557
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
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CID 68982967
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213

Frequently Asked Questions

What is the IUPAC name of [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate?
The IUPAC name of [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate (CID 141305444) is [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate.
What is the SMILES notation for [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate?
The canonical SMILES for [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate is CCCC1N2CCC(O)C1(c1ccc(OCc3ccccc3)cc1)C(O)CC2OS(C)(=O)=O.
What is the InChIKey of [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate?
The InChIKey is CXLBCPFJHYAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-3-7-21-25(19-10-12-20(13-11-19)31-17-18-8-5-4-6-9-18)22(27)14-15-26(21)24(16-23(25)28)32-33(2,29)30/h4-6,8-13,21-24,27-28H,3,7,14-17H2,1-2H3.
What are the key properties of [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate?
[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate has a molecular weight of 475.61 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate is sourced from PubChem (CID 141305444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).