(E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

C29H25Cl3N4O4 — CID 171684904

About (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 171684904) has the molecular formula C29H25Cl3N4O4 and a molecular weight of 599.90 g/mol. Its IUPAC name is (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 171684904
• Molecular Formula: C29H25Cl3N4O4
• Molecular Weight: 599.90 g/mol
• Exact Mass: 598.09
• IUPAC Name: (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)N2CCO[C@@H]3CN(C(=O)c4cc(Cl)c(Cl)c(Cl)c4)C[C@@H]32)cc1
• InChI: InChI=1S/C29H25Cl3N4O4/c30-22-12-21(13-23(31)27(22)32)28(38)35-16-24-25(17-35)40-11-10-36(24)29(39)20-6-3-19(4-7-20)15-34-26(37)8-5-18-2-1-9-33-14-18/h1-9,12-14,24-25H,10-11,15-17H2,(H,34,37)/b8-5+/t24-,25+/m0/s1
• InChIKey: WHRKNDNCUBLHBY-AQJKAMLLSA-N
• XLogP: 4.74
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 171684904) is (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)N2CCO[C@@H]3CN(C(=O)c4cc(Cl)c(Cl)c(Cl)c4)C[C@@H]32)cc1.

What is the InChIKey of (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is WHRKNDNCUBLHBY-AQJKAMLLSA-N. The full InChI is InChI=1S/C29H25Cl3N4O4/c30-22-12-21(13-23(31)27(22)32)28(38)35-16-24-25(17-35)40-11-10-36(24)29(39)20-6-3-19(4-7-20)15-34-26(37)8-5-18-2-1-9-33-14-18/h1-9,12-14,24-25H,10-11,15-17H2,(H,34,37)/b8-5+/t24-,25+/m0/s1.

What are the key properties of (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 599.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 171684904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).