(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

C28H32N4O3 — CID 86273829

IUPAC(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILES[2H]C1([2H])/C=C/C([2H])([2H])OC([2H])([2H])c2cc(ccc2OC([2H])([2H])CN2CC([2H])([2H])C([2H])([2H])C2)Nc2nccc(n2)-c2cccc(c2)CO1
InChIInChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+/i1D2,2D2,15D2,16D2,17D2,21D2
InChIKeyHWXVIOGONBBTBY-DWXZLJQASA-N
MW484.66 g/mol
LogP4.96
Rot. Bonds4

About (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene (PubChem CID 86273829) has the molecular formula C28H32N4O3 and a molecular weight of 484.66 g/mol. Its IUPAC name is (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene.

Molecular Properties

Compound Name(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
PubChem CID86273829
Molecular FormulaC28H32N4O3
Molecular Weight484.66 g/mol
Exact Mass484.32
IUPAC Name(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILES[2H]C1([2H])/C=C/C([2H])([2H])OC([2H])([2H])c2cc(ccc2OC([2H])([2H])CN2CC([2H])([2H])C([2H])([2H])C2)Nc2nccc(n2)-c2cccc(c2)CO1
InChIInChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+/i1D2,2D2,15D2,16D2,17D2,21D2
InChIKeyHWXVIOGONBBTBY-DWXZLJQASA-N
XLogP4.96
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The IUPAC name of (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene (CID 86273829) is (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene.
What is the SMILES notation for (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The canonical SMILES for (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene is [2H]C1([2H])/C=C/C([2H])([2H])OC([2H])([2H])c2cc(ccc2OC([2H])([2H])CN2CC([2H])([2H])C([2H])([2H])C2)Nc2nccc(n2)-c2cccc(c2)CO1.
What is the InChIKey of (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
The InChIKey is HWXVIOGONBBTBY-DWXZLJQASA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+/i1D2,2D2,15D2,16D2,17D2,21D2.
What are the key properties of (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
(16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene has a molecular weight of 484.66 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-13,13,15,15,18,18-hexadeuterio-11-[1,1-dideuterio-2-(3,3,4,4-tetradeuteriopyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene is sourced from PubChem (CID 86273829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).