(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

C29H35N3O5S2 — CID 59367745

IUPAC(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C29H35N3O5S2/c33-38(34,32-25-10-11-26(32)21-28(20-25)37-27-13-15-30-16-14-27)18-4-8-24-7-3-17-31(24)39(35,36)29-12-9-22-5-1-2-6-23(22)19-29/h1-2,5-6,9,12-16,19,24-26,28H,3-4,7-8,10-11,17-18,20-21H2/t24-,25-,26+,28?/m0/s1
InChIKeyYBLUHQXSTGWCBM-HKXPFPDXSA-N
MW569.75 g/mol
LogP4.57
Rot. Bonds9

About (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 59367745) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID59367745
Molecular FormulaC29H35N3O5S2
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C29H35N3O5S2/c33-38(34,32-25-10-11-26(32)21-28(20-25)37-27-13-15-30-16-14-27)18-4-8-24-7-3-17-31(24)39(35,36)29-12-9-22-5-1-2-6-23(22)19-29/h1-2,5-6,9,12-16,19,24-26,28H,3-4,7-8,10-11,17-18,20-21H2/t24-,25-,26+,28?/m0/s1
InChIKeyYBLUHQXSTGWCBM-HKXPFPDXSA-N
XLogP4.57
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
CID 46206286
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
8-butylsulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186710
8-naphthalen-2-ylsulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186274
(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 46203068
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367785
4-[1-[3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755190
4-[(2R)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]pyridine
CID 25361203
8-(3-fluoro-4-methoxyphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186745
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (CID 59367745) is (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is O=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2.
What is the InChIKey of (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is YBLUHQXSTGWCBM-HKXPFPDXSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c33-38(34,32-25-10-11-26(32)21-28(20-25)37-27-13-15-30-16-14-27)18-4-8-24-7-3-17-31(24)39(35,36)29-12-9-22-5-1-2-6-23(22)19-29/h1-2,5-6,9,12-16,19,24-26,28H,3-4,7-8,10-11,17-18,20-21H2/t24-,25-,26+,28?/m0/s1.
What are the key properties of (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 569.75 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 59367745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).