8-morpholin-4-yl-14-(2-phenylethyl)-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

C25H26N4O2S — CID 1256456

IUPAC8-morpholin-4-yl-14-(2-phenylethyl)-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
SMILESO=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4
InChIInChI=1S/C25H26N4O2S/c30-25-22-21(26-16-29(25)11-10-17-6-2-1-3-7-17)20-18-8-4-5-9-19(18)23(27-24(20)32-22)28-12-14-31-15-13-28/h1-3,6-7,16H,4-5,8-15H2
InChIKeyNOQVTQFAPWVUCH-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.96
Rot. Bonds4

About 8-morpholin-4-yl-14-(2-phenylethyl)-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

8-morpholin-4-yl-14-(2-phenylethyl)-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 1256456) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 8-morpholin-4-yl-14-(2-phenylethyl)-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 Name8-morpholin-4-yl-14-(2-phenylethyl)-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 CID1256456
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name8-morpholin-4-yl-14-(2-phenylethyl)-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
SMILESO=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4
InChIInChI=1S/C25H26N4O2S/c30-25-22-21(26-16-29(25)11-10-17-6-2-1-3-7-17)20-18-8-4-5-9-19(18)23(27-24(20)32-22)28-12-14-31-15-13-28/h1-3,6-7,16H,4-5,8-15H2
InChIKeyNOQVTQFAPWVUCH-UHFFFAOYSA-N
XLogP3.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-morpholin-4-yl-14-(2-phenylethyl)-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 8-morpholin-4-yl-14-(2-phenylethyl)-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 8-morpholin-4-yl-14-(2-phenylethyl)-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 1256456) is 8-morpholin-4-yl-14-(2-phenylethyl)-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 8-morpholin-4-yl-14-(2-phenylethyl)-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 8-morpholin-4-yl-14-(2-phenylethyl)-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 O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1CCc1ccccc1)CCCC4.
What is the InChIKey of 8-morpholin-4-yl-14-(2-phenylethyl)-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 NOQVTQFAPWVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-25-22-21(26-16-29(25)11-10-17-6-2-1-3-7-17)20-18-8-4-5-9-19(18)23(27-24(20)32-22)28-12-14-31-15-13-28/h1-3,6-7,16H,4-5,8-15H2.
What are the key properties of 8-morpholin-4-yl-14-(2-phenylethyl)-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?
8-morpholin-4-yl-14-(2-phenylethyl)-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 446.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-14-(2-phenylethyl)-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 1256456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).