(16E)-14-cyclopropyl-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

C25H26N4O — CID 16739777

IUPAC(16E)-14-cyclopropyl-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(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C25H26N4O/c1-2-14-29(22-10-11-22)18-19-6-4-8-21(16-19)27-25-26-13-12-24(28-25)20-7-5-9-23(17-20)30-15-3-1/h1-2,4-9,12-13,16-17,22H,3,10-11,14-15,18H2,(H,26,27,28)/b2-1-
InChIKeyTXYKUCFACDXMFT-UPHRSURJSA-N
MW398.51 g/mol
LogP5.19
Rot. Bonds1

About (16E)-14-cyclopropyl-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-cyclopropyl-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 16739777) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (16E)-14-cyclopropyl-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-cyclopropyl-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 CID16739777
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(16E)-14-cyclopropyl-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(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C25H26N4O/c1-2-14-29(22-10-11-22)18-19-6-4-8-21(16-19)27-25-26-13-12-24(28-25)20-7-5-9-23(17-20)30-15-3-1/h1-2,4-9,12-13,16-17,22H,3,10-11,14-15,18H2,(H,26,27,28)/b2-1-
InChIKeyTXYKUCFACDXMFT-UPHRSURJSA-N
XLogP5.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-14-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 16739777) is (16E)-14-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.
What is the InChIKey of (16E)-14-cyclopropyl-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 TXYKUCFACDXMFT-UPHRSURJSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-14-29(22-10-11-22)18-19-6-4-8-21(16-19)27-25-26-13-12-24(28-25)20-7-5-9-23(17-20)30-15-3-1/h1-2,4-9,12-13,16-17,22H,3,10-11,14-15,18H2,(H,26,27,28)/b2-1-.
What are the key properties of (16E)-14-cyclopropyl-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-cyclopropyl-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 398.51 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-cyclopropyl-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 16739777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).