(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C26H30N4O3 — CID 16739432

IUPAC(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCOCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C26H30N4O3/c1-30-13-4-3-5-14-32-23-8-6-7-20(18-23)24-11-12-27-26(29-24)28-22-9-10-25(21(17-22)19-30)33-16-15-31-2/h3-4,6-12,17-18H,5,13-16,19H2,1-2H3,(H,27,28,29)/b4-3-
InChIKeyPHIBUDNSTRRWNP-ARJAWSKDSA-N
MW446.55 g/mol
LogP4.68
Rot. Bonds4

About (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739432) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739432
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCOCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C26H30N4O3/c1-30-13-4-3-5-14-32-23-8-6-7-20(18-23)24-11-12-27-26(29-24)28-22-9-10-25(21(17-22)19-30)33-16-15-31-2/h3-4,6-12,17-18H,5,13-16,19H2,1-2H3,(H,27,28,29)/b4-3-
InChIKeyPHIBUDNSTRRWNP-ARJAWSKDSA-N
XLogP4.68
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739432) is (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is PHIBUDNSTRRWNP-ARJAWSKDSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-30-13-4-3-5-14-32-23-8-6-7-20(18-23)24-11-12-27-26(29-24)28-22-9-10-25(21(17-22)19-30)33-16-15-31-2/h3-4,6-12,17-18H,5,13-16,19H2,1-2H3,(H,27,28,29)/b4-3-.
What are the key properties of (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 446.55 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).