11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine

C44H63ClN10O2S2 — CID 161056899

About 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine

11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine (PubChem CID 161056899) has the molecular formula C44H63ClN10O2S2 and a molecular weight of 863.64 g/mol. Its IUPAC name is 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine.

Molecular Properties

• Compound Name: 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine
• PubChem CID: 161056899
• Molecular Formula: C44H63ClN10O2S2
• Molecular Weight: 863.64 g/mol
• Exact Mass: 862.43
• IUPAC Name: 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine
• SMILES: C.C.C1CCNC1.CN(C)c1cc(Cl)nc2sc3c(=O)n(C4CCCCC4)cnc3c12.CN(C)c1cc(N2CCCC2)nc2sc3c(=O)n(C4CCCCC4)cnc3c12
• InChI: InChI=1S/C21H27N5OS.C17H19ClN4OS.C4H9N.2CH4/c1-24(2)15-12-16(25-10-6-7-11-25)23-20-17(15)18-19(28-20)21(27)26(13-22-18)14-8-4-3-5-9-14;1-21(2)11-8-12(18)20-16-13(11)14-15(24-16)17(23)22(9-19-14)10-6-4-3-5-7-10;1-2-4-5-3-1;;/h12-14H,3-11H2,1-2H3;8-10H,3-7H2,1-2H3;5H,1-4H2;2*1H4
• InChIKey: UCWJCKZLFOWARY-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 117.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.64
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine?

The IUPAC name of 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine (CID 161056899) is 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine.

What is the SMILES notation for 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine?

The canonical SMILES for 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine is C.C.C1CCNC1.CN(C)c1cc(Cl)nc2sc3c(=O)n(C4CCCCC4)cnc3c12.CN(C)c1cc(N2CCCC2)nc2sc3c(=O)n(C4CCCCC4)cnc3c12.

What is the InChIKey of 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine?

The InChIKey is UCWJCKZLFOWARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.C17H19ClN4OS.C4H9N.2CH4/c1-24(2)15-12-16(25-10-6-7-11-25)23-20-17(15)18-19(28-20)21(27)26(13-22-18)14-8-4-3-5-9-14;1-21(2)11-8-12(18)20-16-13(11)14-15(24-16)17(23)22(9-19-14)10-6-4-3-5-7-10;1-2-4-5-3-1;;/h12-14H,3-11H2,1-2H3;8-10H,3-7H2,1-2H3;5H,1-4H2;2*1H4.

What are the key properties of 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine?

11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine has a molecular weight of 863.64 g/mol, XLogP of 10.05, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine is sourced from PubChem (CID 161056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).