14-cyclooctyl-6-methyl-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

C26H26N4O3 — CID 71709620

IUPAC14-cyclooctyl-6-methyl-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
SMILESCc1c(=O)ccc2c1oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C26H26N4O3/c1-15-19(31)12-11-18-22-24(33-23(15)18)20(16-8-7-13-27-14-16)21-25(28-22)30(29-26(21)32)17-9-5-3-2-4-6-10-17/h7-8,11-14,17,28H,2-6,9-10H2,1H3,(H,29,32)
InChIKeyITHPHJVKRFZYHK-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.57
Rot. Bonds2

About 14-cyclooctyl-6-methyl-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-6-methyl-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 71709620) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 14-cyclooctyl-6-methyl-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-6-methyl-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 CID71709620
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name14-cyclooctyl-6-methyl-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
SMILESCc1c(=O)ccc2c1oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12
InChIInChI=1S/C26H26N4O3/c1-15-19(31)12-11-18-22-24(33-23(15)18)20(16-8-7-13-27-14-16)21-25(28-22)30(29-26(21)32)17-9-5-3-2-4-6-10-17/h7-8,11-14,17,28H,2-6,9-10H2,1H3,(H,29,32)
InChIKeyITHPHJVKRFZYHK-UHFFFAOYSA-N
XLogP5.57
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-cyclooctyl-6-methyl-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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Related Compounds

5-Phenyl-3-(pyridin-3-ylmethyl)-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione
CID 11841202
7-hydroxy-1-isopropyl-6-methyl-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71700448
1-cyclopentyl-7-hydroxy-4-(quinolin-8-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71701391
1-cyclopentyl-6,7-dihydroxy-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71701803
1-cyclopentyl-7-hydroxy-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71703898
1-cyclopentyl-7-hydroxy-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71703929
1-cycloheptyl-7-hydroxy-4-(quinolin-8-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71705079
1-cyclohexyl-7-hydroxy-6-methyl-4-(quinolin-8-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71705460
1-cyclohexyl-7-hydroxy-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71706484
1-cycloheptyl-6,7-dihydroxy-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71708770
1-cyclopentyl-7-hydroxy-6-methyl-4-(pyridin-3-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71708970
1-cyclohexyl-7-hydroxy-6-methyl-4-(quinolin-6-yl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71709436

Frequently Asked Questions

What is the IUPAC name of 14-cyclooctyl-6-methyl-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-6-methyl-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 71709620) is 14-cyclooctyl-6-methyl-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-6-methyl-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-6-methyl-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 Cc1c(=O)ccc2c1oc1c(-c3cccnc3)c3c(=O)[nH]n(C4CCCCCCC4)c3[nH]c12.
What is the InChIKey of 14-cyclooctyl-6-methyl-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 ITHPHJVKRFZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-15-19(31)12-11-18-22-24(33-23(15)18)20(16-8-7-13-27-14-16)21-25(28-22)30(29-26(21)32)17-9-5-3-2-4-6-10-17/h7-8,11-14,17,28H,2-6,9-10H2,1H3,(H,29,32).
What are the key properties of 14-cyclooctyl-6-methyl-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-6-methyl-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 442.52 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclooctyl-6-methyl-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 71709620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).