propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H48N2O6 — CID 138531769

About propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 138531769) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 138531769
• Molecular Formula: C34H48N2O6
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.35
• IUPAC Name: propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OC(C)C
• InChI: InChI=1S/C34H48N2O6/c1-8-9-24-20-35-12-10-22-16-30(38-4)32(40-6)18-26(22)28(35)14-25(24)15-29-27-19-33(41-7)31(39-5)17-23(27)11-13-36(29)34(37)42-21(2)3/h16-19,21,24-25,28-29H,8-15,20H2,1-7H3/t24-,25+,28-,29+/m0/s1
• InChIKey: DSGNEQPLKHJMPK-YDEMYLEWSA-N
• XLogP: 6.59
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 138531769) is propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is DSGNEQPLKHJMPK-YDEMYLEWSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-8-9-24-20-35-12-10-22-16-30(38-4)32(40-6)18-26(22)28(35)14-25(24)15-29-27-19-33(41-7)31(39-5)17-23(27)11-13-36(29)34(37)42-21(2)3/h16-19,21,24-25,28-29H,8-15,20H2,1-7H3/t24-,25+,28-,29+/m0/s1.

What are the key properties of propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 580.77 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R)-1-[[(2R,3R,11bS)-9,10-dimethoxy-3-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138531769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).