N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine

C30H31N7OS — CID 134998346

About N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine

N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine (PubChem CID 134998346) has the molecular formula C30H31N7OS and a molecular weight of 537.69 g/mol. Its IUPAC name is N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine
• PubChem CID: 134998346
• Molecular Formula: C30H31N7OS
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine
• SMILES: c1ccc(N(CCNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)c2ccccc2)cc1
• InChI: InChI=1S/C30H31N7OS/c1-3-9-21(10-4-1)37(22-11-5-2-6-12-22)16-15-31-28-27-26(33-35-34-28)25-23-13-7-8-14-24(23)29(32-30(25)39-27)36-17-19-38-20-18-36/h1-6,9-12H,7-8,13-20H2,(H,31,33,34)
• InChIKey: LPEJYISIBDQVQZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine?

The IUPAC name of N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine (CID 134998346) is N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine.

What is the SMILES notation for N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine?

The canonical SMILES for N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine is c1ccc(N(CCNc2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)c2ccccc2)cc1.

What is the InChIKey of N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine?

The InChIKey is LPEJYISIBDQVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7OS/c1-3-9-21(10-4-1)37(22-11-5-2-6-12-22)16-15-31-28-27-26(33-35-34-28)25-23-13-7-8-14-24(23)29(32-30(25)39-27)36-17-19-38-20-18-36/h1-6,9-12H,7-8,13-20H2,(H,31,33,34).

What are the key properties of N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine?

N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine has a molecular weight of 537.69 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-morpholin-4-yl-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-yl)-N',N'-diphenylethane-1,2-diamine is sourced from PubChem (CID 134998346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).