3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol

C25H40N2O5S — CID 167321725

IUPAC3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol
SMILESCOc1cccc(C2(O)CCN(S(=O)(=O)C[C@]34CCC(CC3O)C4(C)C)CC2CN(C)C)c1
InChIInChI=1S/C25H40N2O5S/c1-23(2)18-9-10-24(23,22(28)14-18)17-33(30,31)27-12-11-25(29,20(16-27)15-26(3)4)19-7-6-8-21(13-19)32-5/h6-8,13,18,20,22,28-29H,9-12,14-17H2,1-5H3/t18?,20?,22?,24-,25?/m1/s1
InChIKeyUQPBJTSTTUYNHI-MCRGINBUSA-N
MW480.67 g/mol
LogP2.28
Rot. Bonds7

About 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol

3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol (PubChem CID 167321725) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol
PubChem CID167321725
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Name3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol
SMILESCOc1cccc(C2(O)CCN(S(=O)(=O)C[C@]34CCC(CC3O)C4(C)C)CC2CN(C)C)c1
InChIInChI=1S/C25H40N2O5S/c1-23(2)18-9-10-24(23,22(28)14-18)17-33(30,31)27-12-11-25(29,20(16-27)15-26(3)4)19-7-6-8-21(13-19)32-5/h6-8,13,18,20,22,28-29H,9-12,14-17H2,1-5H3/t18?,20?,22?,24-,25?/m1/s1
InChIKeyUQPBJTSTTUYNHI-MCRGINBUSA-N
XLogP2.28
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 167321761
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
N-(4-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxamide
CID 156703408
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(1S,2R,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386472
1-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 23251525
1-[(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone;hydrochloride
CID 175119456
1-[3-[[bis(trideuteriomethyl)amino]methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177290468
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 156703355
3-[(dimethylamino)methyl]-4-hydroxy-N-[(5S,7R)-3-hydroxy-1-adamantyl]-4-(3-methoxyphenyl)piperidine-1-carboxamide;hydrochloride
CID 175354806
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The IUPAC name of 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol (CID 167321725) is 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The canonical SMILES for 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol is COc1cccc(C2(O)CCN(S(=O)(=O)C[C@]34CCC(CC3O)C4(C)C)CC2CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol?
The InChIKey is UQPBJTSTTUYNHI-MCRGINBUSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-23(2)18-9-10-24(23,22(28)14-18)17-33(30,31)27-12-11-25(29,20(16-27)15-26(3)4)19-7-6-8-21(13-19)32-5/h6-8,13,18,20,22,28-29H,9-12,14-17H2,1-5H3/t18?,20?,22?,24-,25?/m1/s1.
What are the key properties of 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol?
3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol has a molecular weight of 480.67 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1-[[(1S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-(3-methoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 167321725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).