(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H25NO — CID 25157990

IUPAC(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C([2H])([2H])[2H])CC3
InChIInChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18-/m0/s1/i1D3,2D3
InChIKeyMKXZASYAUGDDCJ-YVMKDXJVSA-N
MW277.44 g/mol
LogP3.38
Rot. Bonds3

About (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 25157990) has the molecular formula C18H25NO and a molecular weight of 277.44 g/mol. Its IUPAC name is (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID25157990
Molecular FormulaC18H25NO
Molecular Weight277.44 g/mol
Exact Mass277.23
IUPAC Name(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C([2H])([2H])[2H])CC3
InChIInChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18-/m0/s1/i1D3,2D3
InChIKeyMKXZASYAUGDDCJ-YVMKDXJVSA-N
XLogP3.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,9S,10S)-17-methyl-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrate;hydrobromide
CID 159615802
(1S,9S)-4-(deuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 153492506
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46220458
(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
(1S,9S)-8,8-dideuterio-4-methoxy-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58402955
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1S,9S)-4-(1-deuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S)-4-(deuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S)-17-(deuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S)-4-methoxy-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;bis((1S,9S)-17-methyl-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene)
CID 160575386
(1S,9S,10S)-4-(dideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-(dideuteriomethyl)-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(difluoromethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;methane;(1S,9S,10S)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-(trideuteriomethyl)-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 159484695
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 25157990) is (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is [2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C([2H])([2H])[2H])CC3.
What is the InChIKey of (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is MKXZASYAUGDDCJ-YVMKDXJVSA-N. The full InChI is InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18-/m0/s1/i1D3,2D3.
What are the key properties of (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 277.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 25157990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).