[3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium

C32H47N3O5+2 — CID 156672515

About [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium

[3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium (PubChem CID 156672515) has the molecular formula C32H47N3O5+2 and a molecular weight of 553.74 g/mol. Its IUPAC name is [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium.

Molecular Properties

• Compound Name: [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium
• PubChem CID: 156672515
• Molecular Formula: C32H47N3O5+2
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium
• SMILES: CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)CC[NH3+]
• InChI: InChI=1S/C32H45N3O5/c1-6-20-19-34-11-8-21-15-28(37-2)30(39-4)17-24(21)26(34)13-23(20)14-27-25-18-31(40-5)29(38-3)16-22(25)9-12-35(27)32(36)7-10-33/h15-18,20,23,26-27H,6-14,19,33H2,1-5H3/p+2/t20-,23+,26?,27+/m0/s1
• InChIKey: GMEWNDWHHVBXJN-AUYODRSDSA-P
• XLogP: 2.40
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium?

The IUPAC name of [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium (CID 156672515) is [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium.

What is the SMILES notation for [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium?

The canonical SMILES for [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium is CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)CC[NH3+].

What is the InChIKey of [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium?

The InChIKey is GMEWNDWHHVBXJN-AUYODRSDSA-P. The full InChI is InChI=1S/C32H45N3O5/c1-6-20-19-34-11-8-21-15-28(37-2)30(39-4)17-24(21)26(34)13-23(20)14-27-25-18-31(40-5)29(38-3)16-22(25)9-12-35(27)32(36)7-10-33/h15-18,20,23,26-27H,6-14,19,33H2,1-5H3/p+2/t20-,23+,26?,27+/m0/s1.

What are the key properties of [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium?

[3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium has a molecular weight of 553.74 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium is sourced from PubChem (CID 156672515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).