(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C19H27NO — CID 87119218

IUPAC(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,19-/m1/s1/i1D3,3D2
InChIKeyDIWAJQNYTVAWMY-SOFORVGQSA-N
MW290.46 g/mol
LogP3.77
Rot. Bonds3

About (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 87119218) has the molecular formula C19H27NO and a molecular weight of 290.46 g/mol. Its IUPAC name is (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID87119218
Molecular FormulaC19H27NO
Molecular Weight290.46 g/mol
Exact Mass290.24
IUPAC Name(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,19-/m1/s1/i1D3,3D2
InChIKeyDIWAJQNYTVAWMY-SOFORVGQSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Related Compounds

(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
CID 156874487
CID 156874487
(1S,9S,10S)-4-(1,1-dideuterio-2,2,2-trifluoroethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 175696604
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
17-methyl-4-prop-2-enoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 23308363
(1R,9R,10R)-4-(cyclopropylmethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 24848690
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R,9S,10S)-17-methyl-4-(2,2,2-trifluoroethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 164702559
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 87119218) is (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is DIWAJQNYTVAWMY-SOFORVGQSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,19-/m1/s1/i1D3,3D2.
What are the key properties of (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 290.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 87119218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).