1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one

C28H30N4O4 — CID 73345225

IUPAC1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one
SMILESO=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIInChI=1S/C28H30N4O4/c33-25-9-11-32(18-25)12-15-36-27-7-6-24-17-23(27)20-35-14-2-1-13-34-19-21-4-3-5-22(16-21)26-8-10-29-28(30-24)31-26/h1-8,10,16-17H,9,11-15,18-20H2,(H,29,30,31)
InChIKeyWBQXXEXQCBWJEJ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one

1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one (PubChem CID 73345225) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one
PubChem CID73345225
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one
SMILESO=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1
InChIInChI=1S/C28H30N4O4/c33-25-9-11-32(18-25)12-15-36-27-7-6-24-17-23(27)20-35-14-2-1-13-34-19-21-4-3-5-22(16-21)26-8-10-29-28(30-24)31-26/h1-8,10,16-17H,9,11-15,18-20H2,(H,29,30,31)
InChIKeyWBQXXEXQCBWJEJ-UHFFFAOYSA-N
XLogP4.14
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one?
The IUPAC name of 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one (CID 73345225) is 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one?
The canonical SMILES for 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one is O=C1CCN(CCOc2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)C1.
What is the InChIKey of 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one?
The InChIKey is WBQXXEXQCBWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-25-9-11-32(18-25)12-15-36-27-7-6-24-17-23(27)20-35-14-2-1-13-34-19-21-4-3-5-22(16-21)26-8-10-29-28(30-24)31-26/h1-8,10,16-17H,9,11-15,18-20H2,(H,29,30,31).
What are the key properties of 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one?
1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one has a molecular weight of 486.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(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-decaen-11-yloxy)ethyl]pyrrolidin-3-one is sourced from PubChem (CID 73345225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).