[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C32H37NO2S — CID 98406955

IUPAC[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1ccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)cc1C
InChIInChI=1S/C32H37NO2S/c1-21(2)30-7-5-6-8-31(30)35-28-18-26-14-15-27(19-28)33(26)32(34)25-12-10-24(11-13-25)20-36-29-16-9-22(3)23(4)17-29/h5-13,16-17,21,26-28H,14-15,18-20H2,1-4H3/t26-,27-/m0/s1
InChIKeyZVNMDTNPKNKNIZ-SVBPBHIXSA-N
MW499.72 g/mol
LogP7.93
Rot. Bonds7

About [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98406955) has the molecular formula C32H37NO2S and a molecular weight of 499.72 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98406955
Molecular FormulaC32H37NO2S
Molecular Weight499.72 g/mol
Exact Mass499.25
IUPAC Name[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1ccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)cc1C
InChIInChI=1S/C32H37NO2S/c1-21(2)30-7-5-6-8-31(30)35-28-18-26-14-15-27(19-28)33(26)32(34)25-12-10-24(11-13-25)20-36-29-16-9-22(3)23(4)17-29/h5-13,16-17,21,26-28H,14-15,18-20H2,1-4H3/t26-,27-/m0/s1
InChIKeyZVNMDTNPKNKNIZ-SVBPBHIXSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98406955) is [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1ccc(SCc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(Oc3ccccc3C(C)C)C4)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZVNMDTNPKNKNIZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H37NO2S/c1-21(2)30-7-5-6-8-31(30)35-28-18-26-14-15-27(19-28)33(26)32(34)25-12-10-24(11-13-25)20-36-29-16-9-22(3)23(4)17-29/h5-13,16-17,21,26-28H,14-15,18-20H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 499.72 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98406955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).