3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C32H42N4O4S2 — CID 66754387

IUPAC3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CCC3(CCN(c4ccncc4)CC3)CC2)c2ccccc12
InChIInChI=1S/C32H42N4O4S2/c1-26-10-11-31(30-9-3-2-8-29(26)30)42(39,40)36-20-4-6-28(36)7-5-25-41(37,38)35-23-16-32(17-24-35)14-21-34(22-15-32)27-12-18-33-19-13-27/h2-3,8-13,18-19,28H,4-7,14-17,20-25H2,1H3
InChIKeyUXCLFPVBRPPROI-UHFFFAOYSA-N
MW610.85 g/mol
LogP5.19
Rot. Bonds8

About 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 66754387) has the molecular formula C32H42N4O4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID66754387
Molecular FormulaC32H42N4O4S2
Molecular Weight610.85 g/mol
Exact Mass610.26
IUPAC Name3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CCC3(CCN(c4ccncc4)CC3)CC2)c2ccccc12
InChIInChI=1S/C32H42N4O4S2/c1-26-10-11-31(30-9-3-2-8-29(26)30)42(39,40)36-20-4-6-28(36)7-5-25-41(37,38)35-23-16-32(17-24-35)14-21-34(22-15-32)27-12-18-33-19-13-27/h2-3,8-13,18-19,28H,4-7,14-17,20-25H2,1H3
InChIKeyUXCLFPVBRPPROI-UHFFFAOYSA-N
XLogP5.19
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 46202740
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
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
1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
CID 66754332
(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
2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 80675411
(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
(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
(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 59367745
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 66754387) is 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CCCC2CCCS(=O)(=O)N2CCC3(CCN(c4ccncc4)CC3)CC2)c2ccccc12.
What is the InChIKey of 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is UXCLFPVBRPPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S2/c1-26-10-11-31(30-9-3-2-8-29(26)30)42(39,40)36-20-4-6-28(36)7-5-25-41(37,38)35-23-16-32(17-24-35)14-21-34(22-15-32)27-12-18-33-19-13-27/h2-3,8-13,18-19,28H,4-7,14-17,20-25H2,1H3.
What are the key properties of 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 610.85 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 66754387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).