4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C38H45ClN10O2S2 — CID 160921786

About 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 160921786) has the molecular formula C38H45ClN10O2S2 and a molecular weight of 773.43 g/mol. Its IUPAC name is 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 160921786
• Molecular Formula: C38H45ClN10O2S2
• Molecular Weight: 773.43 g/mol
• Exact Mass: 772.29
• IUPAC Name: 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• SMILES: C1=NCc2ccc(Nc3ncnc4sc5c(c34)CCN(CCN3CCOCC3)C5)cc21.Clc1ncnc2sc3c(c12)CCN(CCN1CCOCC1)C3
• InChI: InChI=1S/C23H26N6OS.C15H19ClN4OS/c1-2-18(11-17-13-24-12-16(1)17)27-22-21-19-3-4-29(6-5-28-7-9-30-10-8-28)14-20(19)31-23(21)26-15-25-22;16-14-13-11-1-2-20(4-3-19-5-7-21-8-6-19)9-12(11)22-15(13)18-10-17-14/h1-2,11,13,15H,3-10,12,14H2,(H,25,26,27);10H,1-9H2
• InChIKey: SSCZUSXUYZEOKS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The IUPAC name of 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 160921786) is 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

What is the SMILES notation for 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The canonical SMILES for 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is C1=NCc2ccc(Nc3ncnc4sc5c(c34)CCN(CCN3CCOCC3)C5)cc21.Clc1ncnc2sc3c(c12)CCN(CCN1CCOCC1)C3.

What is the InChIKey of 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is SSCZUSXUYZEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS.C15H19ClN4OS/c1-2-18(11-17-13-24-12-16(1)17)27-22-21-19-3-4-29(6-5-28-7-9-30-10-8-28)14-20(19)31-23(21)26-15-25-22;16-14-13-11-1-2-20(4-3-19-5-7-21-8-6-19)9-12(11)22-15(13)18-10-17-14/h1-2,11,13,15H,3-10,12,14H2,(H,25,26,27);10H,1-9H2.

What are the key properties of 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 773.43 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 160921786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).