11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone

C39H41Cl3N10O6 — CID 122673281

About 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone

11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone (PubChem CID 122673281) has the molecular formula C39H41Cl3N10O6 and a molecular weight of 852.18 g/mol. Its IUPAC name is 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone.

Molecular Properties

• Compound Name: 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone
• PubChem CID: 122673281
• Molecular Formula: C39H41Cl3N10O6
• Molecular Weight: 852.18 g/mol
• Exact Mass: 850.23
• IUPAC Name: 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone
• SMILES: CC(C)c1noc(C2c3c(nc4cc(Cl)ccn34)CCN2C(=O)COc2ccc(N3CCOCC3)nc2Cl)n1.CCc1c(Cl)ccn2c3c(nc12)CCNC3C(=O)O
• InChI: InChI=1S/C26H27Cl2N7O4.C13H14ClN3O2/c1-15(2)25-31-26(39-32-25)23-22-17(29-20-13-16(27)5-7-34(20)22)6-8-35(23)21(36)14-38-18-3-4-19(30-24(18)28)33-9-11-37-12-10-33;1-2-7-8(14)4-6-17-11-9(16-12(7)17)3-5-15-10(11)13(18)19/h3-5,7,13,15,23H,6,8-12,14H2,1-2H3;4,6,10,15H,2-3,5H2,1H3,(H,18,19)
• InChIKey: VRSPCYONFFMOEW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 177.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?

The IUPAC name of 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone (CID 122673281) is 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone.

What is the SMILES notation for 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?

The canonical SMILES for 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone is CC(C)c1noc(C2c3c(nc4cc(Cl)ccn34)CCN2C(=O)COc2ccc(N3CCOCC3)nc2Cl)n1.CCc1c(Cl)ccn2c3c(nc12)CCNC3C(=O)O.

What is the InChIKey of 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?

The InChIKey is VRSPCYONFFMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O4.C13H14ClN3O2/c1-15(2)25-31-26(39-32-25)23-22-17(29-20-13-16(27)5-7-34(20)22)6-8-35(23)21(36)14-38-18-3-4-19(30-24(18)28)33-9-11-37-12-10-33;1-2-7-8(14)4-6-17-11-9(16-12(7)17)3-5-15-10(11)13(18)19/h3-5,7,13,15,23H,6,8-12,14H2,1-2H3;4,6,10,15H,2-3,5H2,1H3,(H,18,19).

What are the key properties of 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?

11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone has a molecular weight of 852.18 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-10-ethyl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid;2-[(2-chloro-6-morpholin-4-yl-3-pyridinyl)oxy]-1-[11-chloro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone is sourced from PubChem (CID 122673281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).