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

C26H40N4O4 — CID 154694851

IUPAC(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene
SMILESC1=C/COCC2CCC(O2)C2CCNC(Nc3ccc(OCCN4CCCC4)c(c3)COC/1)N2
InChIInChI=1S/C26H40N4O4/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/h3-5,7,17,22-23,25-29H,1-2,6,8-16,18-19H2/b4-3+
InChIKeyPSCFOUBIEUYKGI-ONEGZZNKSA-N
MW472.63 g/mol
LogP2.46
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-9,14,16,18(25)-tetraene

(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene (PubChem CID 154694851) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 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-9,14,16,18(25)-tetraene.

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-9,14,16,18(25)-tetraene
PubChem CID154694851
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene
SMILESC1=C/COCC2CCC(O2)C2CCNC(Nc3ccc(OCCN4CCCC4)c(c3)COC/1)N2
InChIInChI=1S/C26H40N4O4/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/h3-5,7,17,22-23,25-29H,1-2,6,8-16,18-19H2/b4-3+
InChIKeyPSCFOUBIEUYKGI-ONEGZZNKSA-N
XLogP2.46
TPSA76.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290
(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
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2-hydroxypropane-1,2,3-tricarboxylic acid;11-(2-pyrrolidin-1-ylethoxy)-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 75151409
(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
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CID 118689490
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CID 143673670

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-9,14,16,18(25)-tetraene?
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-9,14,16,18(25)-tetraene (CID 154694851) is (9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene.
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-9,14,16,18(25)-tetraene?
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-9,14,16,18(25)-tetraene is C1=C/COCC2CCC(O2)C2CCNC(Nc3ccc(OCCN4CCCC4)c(c3)COC/1)N2.
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-9,14,16,18(25)-tetraene?
The InChIKey is PSCFOUBIEUYKGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H40N4O4/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/h3-5,7,17,22-23,25-29H,1-2,6,8-16,18-19H2/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-9,14,16,18(25)-tetraene?
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene has a molecular weight of 472.63 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 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-9,14,16,18(25)-tetraene is sourced from PubChem (CID 154694851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).