2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate

C28H37N3O6S — CID 56946776

About 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate

2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate (PubChem CID 56946776) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate
• PubChem CID: 56946776
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate
• SMILES: COc1cc2c(cc1OC)[C@@H]1C[C@H](CCOC(C)=O)[C@@H](/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)CN1CC2
• InChI: InChI=1S/C28H37N3O6S/c1-18-6-8-23(9-7-18)38(33,34)30-29-19(2)25-17-31-12-10-21-15-27(35-4)28(36-5)16-24(21)26(31)14-22(25)11-13-37-20(3)32/h6-9,15-16,22,25-26,30H,10-14,17H2,1-5H3/b29-19-/t22-,25+,26-/m0/s1
• InChIKey: ULMOUJFRVVQYJG-RVAKLCRCSA-N
• XLogP: 3.86
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate?

The IUPAC name of 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate (CID 56946776) is 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate.

What is the SMILES notation for 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate?

The canonical SMILES for 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate is COc1cc2c(cc1OC)[C@@H]1C[C@H](CCOC(C)=O)[C@@H](/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)CN1CC2.

What is the InChIKey of 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate?

The InChIKey is ULMOUJFRVVQYJG-RVAKLCRCSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-18-6-8-23(9-7-18)38(33,34)30-29-19(2)25-17-31-12-10-21-15-27(35-4)28(36-5)16-24(21)26(31)14-22(25)11-13-37-20(3)32/h6-9,15-16,22,25-26,30H,10-14,17H2,1-5H3/b29-19-/t22-,25+,26-/m0/s1.

What are the key properties of 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate?

2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate has a molecular weight of 543.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,11bS)-9,10-dimethoxy-3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]ethyl acetate is sourced from PubChem (CID 56946776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).