[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride

C23H31ClN2O4S — CID 11511063

About [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride

[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride (PubChem CID 11511063) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
• PubChem CID: 11511063
• Molecular Formula: C23H31ClN2O4S
• Molecular Weight: 467.03 g/mol
• Exact Mass: 466.17
• IUPAC Name: [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
• SMILES: COc1cc2c(cc1OS(C)(=O)=O)CCN1C[C@H](c3cc(C)ccc3C)[C@@H](N)C[C@@H]21.Cl
• InChI: InChI=1S/C23H30N2O4S.ClH/c1-14-5-6-15(2)17(9-14)19-13-25-8-7-16-10-23(29-30(4,26)27)22(28-3)11-18(16)21(25)12-20(19)24;/h5-6,9-11,19-21H,7-8,12-13,24H2,1-4H3;1H/t19-,20+,21+;/m1./s1
• InChIKey: ZHWYOCPVRUYKBQ-CCXMUWKTSA-N
• XLogP: 3.49
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride?

The IUPAC name of [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride (CID 11511063) is [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride.

What is the SMILES notation for [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride?

The canonical SMILES for [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride is COc1cc2c(cc1OS(C)(=O)=O)CCN1C[C@H](c3cc(C)ccc3C)[C@@H](N)C[C@@H]21.Cl.

What is the InChIKey of [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride?

The InChIKey is ZHWYOCPVRUYKBQ-CCXMUWKTSA-N. The full InChI is InChI=1S/C23H30N2O4S.ClH/c1-14-5-6-15(2)17(9-14)19-13-25-8-7-16-10-23(29-30(4,26)27)22(28-3)11-18(16)21(25)12-20(19)24;/h5-6,9-11,19-21H,7-8,12-13,24H2,1-4H3;1H/t19-,20+,21+;/m1./s1.

What are the key properties of [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride?

[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride has a molecular weight of 467.03 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride is sourced from PubChem (CID 11511063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).