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

C26H30N4O4 — CID 16750271

IUPAC(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIInChI=1S/C26H30N4O4/c1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23/h3-10,17H,1-2,11-16,18-19H2,(H,27,28,29)/b4-3+
InChIKeyNNXDIGHYPZHXTR-ONEGZZNKSA-N
MW462.55 g/mol
LogP4.56
Rot. Bonds4

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

(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (PubChem CID 16750271) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
PubChem CID16750271
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIInChI=1S/C26H30N4O4/c1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23/h3-10,17H,1-2,11-16,18-19H2,(H,27,28,29)/b4-3+
InChIKeyNNXDIGHYPZHXTR-ONEGZZNKSA-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)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(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)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The IUPAC name of (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (CID 16750271) is (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The canonical SMILES for (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1.
What is the InChIKey of (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The InChIKey is NNXDIGHYPZHXTR-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-12-30(11-1)13-16-33-24-7-5-21-17-20(24)18-31-14-3-4-15-32-19-22-6-8-25(34-22)23-9-10-27-26(28-21)29-23/h3-10,17H,1-2,11-16,18-19H2,(H,27,28,29)/b4-3+.
What are the key properties of (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(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)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 16750271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).