(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

C26H30N4O — CID 16739709

IUPAC(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCC(C)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C26H30N4O/c1-20(2)18-30-14-4-3-5-15-31-24-11-7-9-22(17-24)25-12-13-27-26(29-25)28-23-10-6-8-21(16-23)19-30/h3-4,6-13,16-17,20H,5,14-15,18-19H2,1-2H3,(H,27,28,29)/b4-3-
InChIKeyMUPFBXXZGZFXEZ-ARJAWSKDSA-N
MW414.55 g/mol
LogP5.68
Rot. Bonds2

About (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (PubChem CID 16739709) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

Molecular Properties

Compound Name(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
PubChem CID16739709
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCC(C)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C26H30N4O/c1-20(2)18-30-14-4-3-5-15-31-24-11-7-9-22(17-24)25-12-13-27-26(29-25)28-23-10-6-8-21(16-23)19-30/h3-4,6-13,16-17,20H,5,14-15,18-19H2,1-2H3,(H,27,28,29)/b4-3-
InChIKeyMUPFBXXZGZFXEZ-ARJAWSKDSA-N
XLogP5.68
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The IUPAC name of (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (CID 16739709) is (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.
What is the SMILES notation for (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The canonical SMILES for (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is CC(C)CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The InChIKey is MUPFBXXZGZFXEZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C26H30N4O/c1-20(2)18-30-14-4-3-5-15-31-24-11-7-9-22(17-24)25-12-13-27-26(29-25)28-23-10-6-8-21(16-23)19-30/h3-4,6-13,16-17,20H,5,14-15,18-19H2,1-2H3,(H,27,28,29)/b4-3-.
What are the key properties of (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene has a molecular weight of 414.55 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 16739709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).