(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C19H27N — CID 88572599

IUPAC(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])N1CC[C@@]23CCCC[C@H]2C1Cc1ccc(C([2H])([2H])C([2H])([2H])[2H])cc13
InChIInChI=1S/C19H27N/c1-3-14-7-8-15-13-18-16-6-4-5-9-19(16,17(15)12-14)10-11-20(18)2/h7-8,12,16,18H,3-6,9-11,13H2,1-2H3/t16-,18?,19-/m0/s1/i1D3,2D3,3D2
InChIKeyXTANUSAPYBBGOF-HJIHLUNSSA-N
MW277.48 g/mol
LogP3.94
Rot. Bonds3

About (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 88572599) has the molecular formula C19H27N and a molecular weight of 277.48 g/mol. Its IUPAC name is (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID88572599
Molecular FormulaC19H27N
Molecular Weight277.48 g/mol
Exact Mass277.26
IUPAC Name(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])N1CC[C@@]23CCCC[C@H]2C1Cc1ccc(C([2H])([2H])C([2H])([2H])[2H])cc13
InChIInChI=1S/C19H27N/c1-3-14-7-8-15-13-18-16-6-4-5-9-19(16,17(15)12-14)10-11-20(18)2/h7-8,12,16,18H,3-6,9-11,13H2,1-2H3/t16-,18?,19-/m0/s1/i1D3,2D3,3D2
InChIKeyXTANUSAPYBBGOF-HJIHLUNSSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 88572599) is (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is [2H]C([2H])([2H])N1CC[C@@]23CCCC[C@H]2C1Cc1ccc(C([2H])([2H])C([2H])([2H])[2H])cc13.
What is the InChIKey of (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is XTANUSAPYBBGOF-HJIHLUNSSA-N. The full InChI is InChI=1S/C19H27N/c1-3-14-7-8-15-13-18-16-6-4-5-9-19(16,17(15)12-14)10-11-20(18)2/h7-8,12,16,18H,3-6,9-11,13H2,1-2H3/t16-,18?,19-/m0/s1/i1D3,2D3,3D2.
What are the key properties of (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 277.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-4-(1,1,2,2,2-pentadeuterioethyl)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 88572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).