(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

C31H44N4O6S2 — CID 68602953

IUPAC(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
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CC(N3[C@@H]4CC[C@H]3CC(Oc3ccncc3)C4)C2)c(C)c1
InChIInChI=1S/C31H44N4O6S2/c1-22-16-29(40-3)17-23(2)31(22)43(38,39)34-14-4-6-24(34)7-5-15-42(36,37)33-20-27(21-33)35-25-8-9-26(35)19-30(18-25)41-28-10-12-32-13-11-28/h10-13,16-17,24-27,30H,4-9,14-15,18-21H2,1-3H3/t24?,25-,26+,30?
InChIKeyLXCRFUHQIVWOJG-JIMOEBLHSA-N
MW632.85 g/mol
LogP3.73
Rot. Bonds11

About (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

(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 (PubChem CID 68602953) has the molecular formula C31H44N4O6S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68602953
Molecular FormulaC31H44N4O6S2
Molecular Weight632.85 g/mol
Exact Mass632.27
IUPAC Name(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
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CC(N3[C@@H]4CC[C@H]3CC(Oc3ccncc3)C4)C2)c(C)c1
InChIInChI=1S/C31H44N4O6S2/c1-22-16-29(40-3)17-23(2)31(22)43(38,39)34-14-4-6-24(34)7-5-15-42(36,37)33-20-27(21-33)35-25-8-9-26(35)19-30(18-25)41-28-10-12-32-13-11-28/h10-13,16-17,24-27,30H,4-9,14-15,18-21H2,1-3H3/t24?,25-,26+,30?
InChIKeyLXCRFUHQIVWOJG-JIMOEBLHSA-N
XLogP3.73
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367720
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 59367745
4-[1-[3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755190
(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
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367785
1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
CID 46205308
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
8-butylsulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186710

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)c(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CC(N3[C@@H]4CC[C@H]3CC(Oc3ccncc3)C4)C2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is LXCRFUHQIVWOJG-JIMOEBLHSA-N. The full InChI is InChI=1S/C31H44N4O6S2/c1-22-16-29(40-3)17-23(2)31(22)43(38,39)34-14-4-6-24(34)7-5-15-42(36,37)33-20-27(21-33)35-25-8-9-26(35)19-30(18-25)41-28-10-12-32-13-11-28/h10-13,16-17,24-27,30H,4-9,14-15,18-21H2,1-3H3/t24?,25-,26+,30?.
What are the key properties of (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?
(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 has a molecular weight of 632.85 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68602953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).