1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C38H57N3O2S — CID 90179816

About 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 90179816) has the molecular formula C38H57N3O2S and a molecular weight of 619.96 g/mol. Its IUPAC name is 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 90179816
• Molecular Formula: C38H57N3O2S
• Molecular Weight: 619.96 g/mol
• Exact Mass: 619.42
• IUPAC Name: 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: CCCCCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1CC1CC2c3cc(C)c(C)cc3CCN2CC1CC
• InChI: InChI=1S/C38H57N3O2S/c1-7-9-10-11-12-13-16-39-38(44)41-18-15-30-23-36(42-5)37(43-6)24-33(30)35(41)22-31-21-34-32-20-27(4)26(3)19-29(32)14-17-40(34)25-28(31)8-2/h19-20,23-24,28,31,34-35H,7-18,21-22,25H2,1-6H3,(H,39,44)
• InChIKey: YMMHNDNEEDSTMJ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.96
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 90179816) is 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCCCCCCCNC(=S)N1CCc2cc(OC)c(OC)cc2C1CC1CC2c3cc(C)c(C)cc3CCN2CC1CC.

What is the InChIKey of 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is YMMHNDNEEDSTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O2S/c1-7-9-10-11-12-13-16-39-38(44)41-18-15-30-23-36(42-5)37(43-6)24-33(30)35(41)22-31-21-34-32-20-27(4)26(3)19-29(32)14-17-40(34)25-28(31)8-2/h19-20,23-24,28,31,34-35H,7-18,21-22,25H2,1-6H3,(H,39,44).

What are the key properties of 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 619.96 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-ethyl-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-N-octyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 90179816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).