5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

C17H27NO4 — CID 76973216

IUPAC5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES[2H]C([2H])([2H])C(NCC(O)COc1cccc2c1CC(O)C(O)C2)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/i1D3,2D3,3D3
InChIKeyVWPOSFSPZNDTMJ-GQALSZNTSA-N
MW318.46 g/mol
LogP0.63
Rot. Bonds5

About 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol (PubChem CID 76973216) has the molecular formula C17H27NO4 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
PubChem CID76973216
Molecular FormulaC17H27NO4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILES[2H]C([2H])([2H])C(NCC(O)COc1cccc2c1CC(O)C(O)C2)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/i1D3,2D3,3D3
InChIKeyVWPOSFSPZNDTMJ-GQALSZNTSA-N
XLogP0.63
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol with MolForge

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Related Compounds

5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76832054
tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
CID 90672709
2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
CID 18710690
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
CID 14839763
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The IUPAC name of 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol (CID 76973216) is 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol is [2H]C([2H])([2H])C(NCC(O)COc1cccc2c1CC(O)C(O)C2)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The InChIKey is VWPOSFSPZNDTMJ-GQALSZNTSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol?
5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol has a molecular weight of 318.46 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 76973216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).