(9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)

C89H110N26O11 — CID 167698371

About (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)

(9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine) (PubChem CID 167698371) has the molecular formula C89H110N26O11 and a molecular weight of 1738.14 g/mol. Its IUPAC name is (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine).

Molecular Properties

• Compound Name: (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)
• PubChem CID: 167698371
• Molecular Formula: C89H110N26O11
• Molecular Weight: 1738.14 g/mol
• Exact Mass: 1737.00
• IUPAC Name: (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)
• SMILES: C.O=[N+]([O-])c1cn[nH]c1.[2H]C([2H])([2H])n1cc([N+](=O)[O-])cn1.[2H]C([2H])([2H])n1ncc(NC(=O)[C@H](C)C=C)c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc([N+](=O)[O-])c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc([N+](=O)[O-])c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)C(C)C/C=C/[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)C(C)CCC[C@@H](C)C(=O)N2
• InChI: InChI=1S/C19H24N4O.C17H22N4O.C17H20N4O.2C14H16N4O2.C4H5N3O2.C3H3N3O2.CH4/c1-6-8-14(4)16-11-15(9-10-20-16)18-17(12-21-23(18)5)22-19(24)13(3)7-2;2*1-11-5-4-6-12(2)17(22)20-15-10-19-21(3)16(15)13-7-8-18-14(11)9-13;2*1-4-5-10(2)12-8-11(6-7-15-12)14-13(18(19)20)9-16-17(14)3;1-6-3-4(2-5-6)7(8)9;7-6(8)3-1-4-5-2-3;/h6-7,9-14H,1-2,8H2,3-5H3,(H,22,24);7-12H,4-6H2,1-3H3,(H,20,22);4,6-12H,5H2,1-3H3,(H,20,22);2*4,6-10H,1,5H2,2-3H3;2-3H,1H3;1-2H,(H,4,5);1H4/b;;6-4+;;;;;/t13-,14?;2*11?,12-;;;;;/m111...../s1/i5D3;4*3D3;1D3
• InChIKey: XZSIRYDXNYHMCW-QXWHSTPDSA-N
• XLogP: 17.81
• TPSA: 459.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.14
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)?

The IUPAC name of (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine) (CID 167698371) is (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine).

What is the SMILES notation for (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)?

The canonical SMILES for (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine) is C.O=[N+]([O-])c1cn[nH]c1.[2H]C([2H])([2H])n1cc([N+](=O)[O-])cn1.[2H]C([2H])([2H])n1ncc(NC(=O)[C@H](C)C=C)c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc([N+](=O)[O-])c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc([N+](=O)[O-])c1-c1ccnc(C(C)CC=C)c1.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)C(C)C/C=C/[C@@H](C)C(=O)N2.[2H]C([2H])([2H])n1ncc2c1-c1ccnc(c1)C(C)CCC[C@@H](C)C(=O)N2.

What is the InChIKey of (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)?

The InChIKey is XZSIRYDXNYHMCW-QXWHSTPDSA-N. The full InChI is InChI=1S/C19H24N4O.C17H22N4O.C17H20N4O.2C14H16N4O2.C4H5N3O2.C3H3N3O2.CH4/c1-6-8-14(4)16-11-15(9-10-20-16)18-17(12-21-23(18)5)22-19(24)13(3)7-2;2*1-11-5-4-6-12(2)17(22)20-15-10-19-21(3)16(15)13-7-8-18-14(11)9-13;2*1-4-5-10(2)12-8-11(6-7-15-12)14-13(18(19)20)9-16-17(14)3;1-6-3-4(2-5-6)7(8)9;7-6(8)3-1-4-5-2-3;/h6-7,9-14H,1-2,8H2,3-5H3,(H,22,24);7-12H,4-6H2,1-3H3,(H,20,22);4,6-12H,5H2,1-3H3,(H,20,22);2*4,6-10H,1,5H2,2-3H3;2-3H,1H3;1-2H,(H,4,5);1H4/b;;6-4+;;;;;/t13-,14?;2*11?,12-;;;;;/m111...../s1/i5D3;4*3D3;1D3;;.

What are the key properties of (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine)?

(9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine) has a molecular weight of 1738.14 g/mol, XLogP of 17.81, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10E)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-8-one;(9R)-9,13-dimethyl-3-(trideuteriomethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;methane;(2R)-2-methyl-N-[5-(2-pent-4-en-2-yl-4-pyridinyl)-1-(trideuteriomethyl)pyrazol-4-yl]but-3-enamide;4-nitro-1H-pyrazole;4-nitro-1-(trideuteriomethyl)pyrazole;bis(4-[4-nitro-1-(trideuteriomethyl)pyrazol-5-yl]-2-pent-4-en-2-ylpyridine) is sourced from PubChem (CID 167698371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).