3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

C20H29NOS — CID 162525987

IUPAC3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCSCC1(C)CC2CC(C)(C(N)=O)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C20H29NOS/c1-18(14-23-3)9-15-10-19(2,17(21)22)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H2,21,22)
InChIKeyCDOQVLHAWWPCIY-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.38
Rot. Bonds4

About 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide

3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 162525987) has the molecular formula C20H29NOS and a molecular weight of 331.52 g/mol. Its IUPAC name is 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID162525987
Molecular FormulaC20H29NOS
Molecular Weight331.52 g/mol
Exact Mass331.20
IUPAC Name3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCSCC1(C)CC2CC(C)(C(N)=O)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C20H29NOS/c1-18(14-23-3)9-15-10-19(2,17(21)22)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H2,21,22)
InChIKeyCDOQVLHAWWPCIY-UHFFFAOYSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
CID 137436348
(7S)-N-cyclohexyl-7-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519787
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane
CID 162525928
(7S)-N-(2-azabicyclo[2.2.1]heptan-6-yl)-7-(fluoromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519816
6-ethyl-3-methyl-1-phenyl-6-propylbicyclo[3.3.1]nonane-3-carboxamide
CID 162754607
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525473
(7S)-N-(3,3-dimethylpiperidin-4-yl)-7-(ethoxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519870
6-ethyl-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxamide;molecular hydrogen
CID 142519943
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(2-ethylpiperazin-1-yl)-(3,7,7-trimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)methanone
CID 142520069

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide (CID 162525987) is 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is CSCC1(C)CC2CC(C)(C(N)=O)CC(c3ccccc3)(C2)C1.
What is the InChIKey of 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is CDOQVLHAWWPCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NOS/c1-18(14-23-3)9-15-10-19(2,17(21)22)13-20(11-15,12-18)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H2,21,22).
What are the key properties of 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide?
3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 331.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 162525987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).