(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)

C127H177N7O7 — CID 160575386

About (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)

(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) (PubChem CID 160575386) has the molecular formula C127H177N7O7 and a molecular weight of 1930.96 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 160575386
• Molecular Formula: C127H177N7O7
• Molecular Weight: 1930.96 g/mol
• Exact Mass: 1929.48
• IUPAC Name: (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)
• SMILES: [2H]C(C)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])([2H])N1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])N1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]CN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]COc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C([2H])([2H])[2H])CC3
• InChI: InChI=1S/C19H27NO.6C18H25NO/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;6*1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h7-8,13,16,18H,3-6,9-12H2,1-2H3;6*6-7,12,15,17H,3-5,8-11H2,1-2H3/t16?,18-,19-;6*15?,17-,18-/m0000000/s1/i3D;1D3,2D;2*2D3;1D3;1D2;1D/t3?,16?,18-,19-;6m
• InChIKey: RBBRNDDSQUWRJF-SPLBCBNISA-N
• XLogP: 24.07
• TPSA: 87.29 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.96
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is [2H]C(C)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])([2H])N1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])([2H])Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3.[2H]C([2H])N1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]CN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(OC)cc13.[2H]COc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C([2H])([2H])[2H])CC3.

What is the InChIKey of (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)?

The InChIKey is RBBRNDDSQUWRJF-SPLBCBNISA-N. The full InChI is InChI=1S/C19H27NO.6C18H25NO/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;6*1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h7-8,13,16,18H,3-6,9-12H2,1-2H3;6*6-7,12,15,17H,3-5,8-11H2,1-2H3/t16?,18-,19-;6*15?,17-,18-/m0000000/s1/i3D;1D3,2D;2*2D3;1D3;1D2;1D/t3?,16?,18-,19-;6m.

What are the key properties of (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)?

(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) has a molecular weight of 1930.96 g/mol, XLogP of 24.07, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 160575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).