8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C24H26N6OS — CID 1262038

IUPAC8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESc1ccc(CCNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C24H26N6OS/c1-2-6-16(7-3-1)10-11-25-22-21-20(27-29-28-22)19-17-8-4-5-9-18(17)23(26-24(19)32-21)30-12-14-31-15-13-30/h1-3,6-7H,4-5,8-15H2,(H,25,27,28)
InChIKeyRYKDOLWYXBVOAI-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.00
Rot. Bonds5

About 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 1262038) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID1262038
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESc1ccc(CCNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1
InChIInChI=1S/C24H26N6OS/c1-2-6-16(7-3-1)10-11-25-22-21-20(27-29-28-22)19-17-8-4-5-9-18(17)23(26-24(19)32-21)30-12-14-31-15-13-30/h1-3,6-7H,4-5,8-15H2,(H,25,27,28)
InChIKeyRYKDOLWYXBVOAI-UHFFFAOYSA-N
XLogP4.00
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 1262038) is 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is c1ccc(CCNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)cc1.
What is the InChIKey of 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is RYKDOLWYXBVOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-2-6-16(7-3-1)10-11-25-22-21-20(27-29-28-22)19-17-8-4-5-9-18(17)23(26-24(19)32-21)30-12-14-31-15-13-30/h1-3,6-7H,4-5,8-15H2,(H,25,27,28).
What are the key properties of 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 446.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-N-(2-phenylethyl)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 1262038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).