(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene

C26H30N4O4 — CID 16750327

IUPAC(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene
SMILESC1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIInChI=1S/C26H30N4O4/c1-2-10-30(9-1)11-14-33-24-6-5-22-16-21(24)19-32-13-4-3-12-31-17-20-15-25(34-18-20)23-7-8-27-26(28-22)29-23/h3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b4-3-
InChIKeyIPKRPPJQWDGNHK-ARJAWSKDSA-N
MW462.55 g/mol
LogP4.56
Rot. Bonds4

About (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene

(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene (PubChem CID 16750327) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene
PubChem CID16750327
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene
SMILESC1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIInChI=1S/C26H30N4O4/c1-2-10-30(9-1)11-14-33-24-6-5-22-16-21(24)19-32-13-4-3-12-31-17-20-15-25(34-18-20)23-7-8-27-26(28-22)29-23/h3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b4-3-
InChIKeyIPKRPPJQWDGNHK-ARJAWSKDSA-N
XLogP4.56
TPSA81.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The IUPAC name of (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene (CID 16750327) is (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The canonical SMILES for (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene is C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1.
What is the InChIKey of (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
The InChIKey is IPKRPPJQWDGNHK-ARJAWSKDSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-10-30(9-1)11-14-33-24-6-5-22-16-21(24)19-32-13-4-3-12-31-17-20-15-25(34-18-20)23-7-8-27-26(28-22)29-23/h3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b4-3-.
What are the key properties of (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene?
(9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene has a molecular weight of 462.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-15-(2-pyrrolidin-1-ylethoxy)-3,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2(26),4,9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 16750327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).