3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C30H30N2O4S — CID 98265303

IUPAC3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCOc1ccc(OC)c(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C30H30N2O4S/c1-34-25-12-13-28(35-2)29(17-25)37-19-20-6-8-22(9-7-20)30(33)32-23-10-11-24(32)16-27(15-23)36-26-5-3-4-21(14-26)18-31/h3-9,12-14,17,23-24,27H,10-11,15-16,19H2,1-2H3/t23-,24-/m0/s1
InChIKeyGHFKDMRARFZOGG-ZEQRLZLVSA-N
MW514.65 g/mol
LogP6.08
Rot. Bonds8

About 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 98265303) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID98265303
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCOc1ccc(OC)c(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1
InChIInChI=1S/C30H30N2O4S/c1-34-25-12-13-28(35-2)29(17-25)37-19-20-6-8-22(9-7-20)30(33)32-23-10-11-24(32)16-27(15-23)36-26-5-3-4-21(14-26)18-31/h3-9,12-14,17,23-24,27H,10-11,15-16,19H2,1-2H3/t23-,24-/m0/s1
InChIKeyGHFKDMRARFZOGG-ZEQRLZLVSA-N
XLogP6.08
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 98265303) is 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is COc1ccc(OC)c(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3cccc(C#N)c3)C4)cc2)c1.
What is the InChIKey of 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is GHFKDMRARFZOGG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-34-25-12-13-28(35-2)29(17-25)37-19-20-6-8-22(9-7-20)30(33)32-23-10-11-24(32)16-27(15-23)36-26-5-3-4-21(14-26)18-31/h3-9,12-14,17,23-24,27H,10-11,15-16,19H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 514.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 98265303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).