(16E)-14-(pyridin-2-ylmethyl)-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

C28H27N5O — CID 16739866

IUPAC(16E)-14-(pyridin-2-ylmethyl)-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
SMILESC1=C\CN(Cc2ccccn2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C28H27N5O/c1-4-16-33(21-25-10-2-3-14-29-25)20-22-8-6-11-24(18-22)31-28-30-15-13-27(32-28)23-9-7-12-26(19-23)34-17-5-1/h1-4,6-15,18-19H,5,16-17,20-21H2,(H,30,31,32)/b4-1-
InChIKeyMFQNYMZZSRZQKB-RJRFIUFISA-N
MW449.56 g/mol
LogP5.62
Rot. Bonds2

About (16E)-14-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 16739866) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (16E)-14-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 CID16739866
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name(16E)-14-(pyridin-2-ylmethyl)-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
SMILESC1=C\CN(Cc2ccccn2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C28H27N5O/c1-4-16-33(21-25-10-2-3-14-29-25)20-22-8-6-11-24(18-22)31-28-30-15-13-27(32-28)23-9-7-12-26(19-23)34-17-5-1/h1-4,6-15,18-19H,5,16-17,20-21H2,(H,30,31,32)/b4-1-
InChIKeyMFQNYMZZSRZQKB-RJRFIUFISA-N
XLogP5.62
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 16739866) is (16E)-14-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 C1=C\CN(Cc2ccccn2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.
What is the InChIKey of (16E)-14-(pyridin-2-ylmethyl)-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 MFQNYMZZSRZQKB-RJRFIUFISA-N. The full InChI is InChI=1S/C28H27N5O/c1-4-16-33(21-25-10-2-3-14-29-25)20-22-8-6-11-24(18-22)31-28-30-15-13-27(32-28)23-9-7-12-26(19-23)34-17-5-1/h1-4,6-15,18-19H,5,16-17,20-21H2,(H,30,31,32)/b4-1-.
What are the key properties of (16E)-14-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 449.56 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-(pyridin-2-ylmethyl)-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 16739866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).