(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C32H35F3N8O3 — CID 176826904

About (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826904) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

• Compound Name: (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826904
• Molecular Formula: C32H35F3N8O3
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.28
• IUPAC Name: (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CCC(n2cnc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(C)c43)n2)CC1
• InChI: InChI=1S/C32H35F3N8O3/c1-5-27(44)40-11-9-23(10-12-40)42-18-36-25(38-42)17-41-16-21-14-28(45)43(26-15-22(32(33,34)35)13-20(3)37-26)30(21)31(46)39(4)24-8-6-7-19(2)29(24)41/h5-8,13,15,18,21,23,30H,1,9-12,14,16-17H2,2-4H3/t21-,30+/m1/s1
• InChIKey: GBCKOIZGEWYEET-DFXYEROKSA-N
• XLogP: 4.06
• TPSA: 107.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The IUPAC name of (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826904) is (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

What is the SMILES notation for (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The canonical SMILES for (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CCC(n2cnc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(C)c43)n2)CC1.

What is the InChIKey of (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The InChIKey is GBCKOIZGEWYEET-DFXYEROKSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-5-27(44)40-11-9-23(10-12-40)42-18-36-25(38-42)17-41-16-21-14-28(45)43(26-15-22(32(33,34)35)13-20(3)37-26)30(21)31(46)39(4)24-8-6-7-19(2)29(24)41/h5-8,13,15,18,21,23,30H,1,9-12,14,16-17H2,2-4H3/t21-,30+/m1/s1.

What are the key properties of (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 636.68 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).