N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide

C42H57N3O8S — CID 53463994

About N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide

N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide (PubChem CID 53463994) has the molecular formula C42H57N3O8S and a molecular weight of 764.00 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide
• PubChem CID: 53463994
• Molecular Formula: C42H57N3O8S
• Molecular Weight: 764.00 g/mol
• Exact Mass: 763.39
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1CC(O)CSCC(=O)Nc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C42H57N3O8S/c1-8-26-22-44-13-11-27-17-37(49-3)40(52-6)20-32(27)34(44)15-29(26)16-35-33-21-41(53-7)38(50-4)18-28(33)12-14-45(35)23-31(46)24-54-25-42(47)43-30-9-10-36(48-2)39(19-30)51-5/h9-10,17-21,26,29,31,34-35,46H,8,11-16,22-25H2,1-7H3,(H,43,47)
• InChIKey: CDXSCWARVBPMBB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.00
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide (CID 53463994) is N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide.

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

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1CC(O)CSCC(=O)Nc1ccc(OC)c(OC)c1.

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

The InChIKey is CDXSCWARVBPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O8S/c1-8-26-22-44-13-11-27-17-37(49-3)40(52-6)20-32(27)34(44)15-29(26)16-35-33-21-41(53-7)38(50-4)18-28(33)12-14-45(35)23-31(46)24-54-25-42(47)43-30-9-10-36(48-2)39(19-30)51-5/h9-10,17-21,26,29,31,34-35,46H,8,11-16,22-25H2,1-7H3,(H,43,47).

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

N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide has a molecular weight of 764.00 g/mol, XLogP of 6.41, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[3-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanylacetamide is sourced from PubChem (CID 53463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).