(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C36H46N2O6S — CID 138531807

About (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 138531807) has the molecular formula C36H46N2O6S and a molecular weight of 634.84 g/mol. Its IUPAC name is (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

• Compound Name: (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• PubChem CID: 138531807
• Molecular Formula: C36H46N2O6S
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.31
• IUPAC Name: (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H46N2O6S/c1-7-24-22-37-14-12-25-18-33(41-3)35(43-5)20-29(25)31(37)16-27(24)17-32-30-21-36(44-6)34(42-4)19-26(30)13-15-38(32)45(39,40)28-10-8-23(2)9-11-28/h8-11,18-21,24,27,31-32H,7,12-17,22H2,1-6H3/t24-,27+,31-,32?/m0/s1
• InChIKey: FVWRCHUUAALIHR-FZEWSFOPSA-N
• XLogP: 6.35
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The IUPAC name of (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 138531807) is (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

What is the SMILES notation for (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The canonical SMILES for (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The InChIKey is FVWRCHUUAALIHR-FZEWSFOPSA-N. The full InChI is InChI=1S/C36H46N2O6S/c1-7-24-22-37-14-12-25-18-33(41-3)35(43-5)20-29(25)31(37)16-27(24)17-32-30-21-36(44-6)34(42-4)19-26(30)13-15-38(32)45(39,40)28-10-8-23(2)9-11-28/h8-11,18-21,24,27,31-32H,7,12-17,22H2,1-6H3/t24-,27+,31-,32?/m0/s1.

What are the key properties of (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 634.84 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 138531807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).