(E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide

C35H39F3N6O3 — CID 176827044

About (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 176827044) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 176827044
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4ccc(CNC(=O)/C=C/CN(C)C)cc4)c4c(C)cccc4N(C)C(=O)[C@H]32)n1
• InChI: InChI=1S/C35H39F3N6O3/c1-22-8-6-9-28-32(22)43(20-25-13-11-24(12-14-25)19-39-30(45)10-7-15-41(3)4)21-26-17-31(46)44(33(26)34(47)42(28)5)29-18-27(35(36,37)38)16-23(2)40-29/h6-14,16,18,26,33H,15,17,19-21H2,1-5H3,(H,39,45)/b10-7+/t26-,33+/m1/s1
• InChIKey: VBVOIUHMEMJXMJ-XJFDIFITSA-N
• XLogP: 4.86
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide (CID 176827044) is (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4ccc(CNC(=O)/C=C/CN(C)C)cc4)c4c(C)cccc4N(C)C(=O)[C@H]32)n1.

What is the InChIKey of (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is VBVOIUHMEMJXMJ-XJFDIFITSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-22-8-6-9-28-32(22)43(20-25-13-11-24(12-14-25)19-39-30(45)10-7-15-41(3)4)21-26-17-31(46)44(33(26)34(47)42(28)5)29-18-27(35(36,37)38)16-23(2)40-29/h6-14,16,18,26,33H,15,17,19-21H2,1-5H3,(H,39,45)/b10-7+/t26-,33+/m1/s1.

What are the key properties of (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 648.73 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 176827044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).