14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C24H24N4O3S — CID 3598463

IUPAC14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCOc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-30-16-8-6-15(7-9-16)28-14-25-20-19-17-4-2-3-5-18(17)22(27-10-12-31-13-11-27)26-23(19)32-21(20)24(28)29/h6-9,14H,2-5,10-13H2,1H3
InChIKeyJUJDGIXVODYHMM-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.72
Rot. Bonds3

About 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 3598463) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID3598463
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCOc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIInChI=1S/C24H24N4O3S/c1-30-16-8-6-15(7-9-16)28-14-25-20-19-17-4-2-3-5-18(17)22(27-10-12-31-13-11-27)26-23(19)32-21(20)24(28)29/h6-9,14H,2-5,10-13H2,1H3
InChIKeyJUJDGIXVODYHMM-UHFFFAOYSA-N
XLogP3.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 3598463) is 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1.
What is the InChIKey of 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is JUJDGIXVODYHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-30-16-8-6-15(7-9-16)28-14-25-20-19-17-4-2-3-5-18(17)22(27-10-12-31-13-11-27)26-23(19)32-21(20)24(28)29/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 448.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methoxyphenyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 3598463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).