3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane

C24H39N3O2S — CID 178004352

IUPAC3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2CC1CCN(c2cccc(S(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C24H39N3O2S/c1-18(2)26-16-22-8-9-23(17-26)27(22)15-20-10-12-25(13-11-20)21-6-5-7-24(14-21)30(28,29)19(3)4/h5-7,14,18-20,22-23H,8-13,15-17H2,1-4H3
InChIKeyZNDGDMIUDKWOQS-UHFFFAOYSA-N
MW433.66 g/mol
LogP3.64
Rot. Bonds6

About 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane

3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 178004352) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID178004352
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1CC2CCC(C1)N2CC1CCN(c2cccc(S(=O)(=O)C(C)C)c2)CC1
InChIInChI=1S/C24H39N3O2S/c1-18(2)26-16-22-8-9-23(17-26)27(22)15-20-10-12-25(13-11-20)21-6-5-7-24(14-21)30(28,29)19(3)4/h5-7,14,18-20,22-23H,8-13,15-17H2,1-4H3
InChIKeyZNDGDMIUDKWOQS-UHFFFAOYSA-N
XLogP3.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777
8-[(1-ethylpiperidin-4-yl)methyl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 166461736
1-(3-methylsulfonylphenyl)-3-propylpyrrolidine
CID 10445709
1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
CID 178004367
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)piperidin-1-yl]benzenesulfinic acid
CID 178004301
(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
CID 130305032
1-(3-ethylsulfonylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
CID 178004695
3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
CID 167136362
6-[(1-phenylpiperidin-4-yl)methyl]-2-propan-2-yl-2,6-diazaspiro[3.3]heptane
CID 171070135
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane (CID 178004352) is 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane is CC(C)N1CC2CCC(C1)N2CC1CCN(c2cccc(S(=O)(=O)C(C)C)c2)CC1.
What is the InChIKey of 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ZNDGDMIUDKWOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-18(2)26-16-22-8-9-23(17-26)27(22)15-20-10-12-25(13-11-20)21-6-5-7-24(14-21)30(28,29)19(3)4/h5-7,14,18-20,22-23H,8-13,15-17H2,1-4H3.
What are the key properties of 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 433.66 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 178004352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).