(3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C31H36ClF3N6O4 — CID 176826954

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

(3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826954) has the molecular formula C31H36ClF3N6O4 and a molecular weight of 649.11 g/mol. Its IUPAC name is (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

• Compound Name: (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826954
• Molecular Formula: C31H36ClF3N6O4
• Molecular Weight: 649.11 g/mol
• Exact Mass: 648.24
• IUPAC Name: (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: C=CC(=O)N1CC[C@@H](O)[C@H](N(C)CCN2C[C@H]3CC(=O)N(c4cc(C(F)(F)F)cc(C)n4)[C@@H]3C(=O)N(C)c3cccc(Cl)c32)C1
• InChI: InChI=1S/C31H36ClF3N6O4/c1-5-26(43)39-10-9-24(42)23(17-39)37(3)11-12-40-16-19-14-27(44)41(25-15-20(31(33,34)35)13-18(2)36-25)28(19)30(45)38(4)22-8-6-7-21(32)29(22)40/h5-8,13,15,19,23-24,28,42H,1,9-12,14,16-17H2,2-4H3/t19-,23-,24-,28+/m1/s1
• InChIKey: LOLSTFGPUABORY-IOMJWJQDSA-N
• XLogP: 3.35
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.11
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The IUPAC name of (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826954) is (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

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

The canonical SMILES for (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CC[C@@H](O)[C@H](N(C)CCN2C[C@H]3CC(=O)N(c4cc(C(F)(F)F)cc(C)n4)[C@@H]3C(=O)N(C)c3cccc(Cl)c32)C1.

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

The InChIKey is LOLSTFGPUABORY-IOMJWJQDSA-N. The full InChI is InChI=1S/C31H36ClF3N6O4/c1-5-26(43)39-10-9-24(42)23(17-39)37(3)11-12-40-16-19-14-27(44)41(25-15-20(31(33,34)35)13-18(2)36-25)28(19)30(45)38(4)22-8-6-7-21(32)29(22)40/h5-8,13,15,19,23-24,28,42H,1,9-12,14,16-17H2,2-4H3/t19-,23-,24-,28+/m1/s1.

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

(3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 649.11 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).