14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C25H24N4O3 — CID 71754373

IUPAC14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C25H24N4O3/c30-17-10-11-18-19(13-17)32-23-20(15-7-6-12-26-14-15)21-24(27-22(18)23)29(28-25(21)31)16-8-4-2-1-3-5-9-16/h6-7,10-14,16,27H,1-5,8-9H2,(H,28,31)
InChIKeyHMQUOYXLTIHGRK-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.26
Rot. Bonds2

About 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71754373) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71754373
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C25H24N4O3/c30-17-10-11-18-19(13-17)32-23-20(15-7-6-12-26-14-15)21-24(27-22(18)23)29(28-25(21)31)16-8-4-2-1-3-5-9-16/h6-7,10-14,16,27H,1-5,8-9H2,(H,28,31)
InChIKeyHMQUOYXLTIHGRK-UHFFFAOYSA-N
XLogP5.26
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71754373) is 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is O=c1ccc2c(c1)oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12.
What is the InChIKey of 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is HMQUOYXLTIHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-17-10-11-18-19(13-17)32-23-20(15-7-6-12-26-14-15)21-24(27-22(18)23)29(28-25(21)31)16-8-4-2-1-3-5-9-16/h6-7,10-14,16,27H,1-5,8-9H2,(H,28,31).
What are the key properties of 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 428.49 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclooctyl-10-pyridin-3-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71754373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).