N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide

C37H46ClN3O4S — CID 78075739

About N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide

N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide (PubChem CID 78075739) has the molecular formula C37H46ClN3O4S and a molecular weight of 664.31 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide
• PubChem CID: 78075739
• Molecular Formula: C37H46ClN3O4S
• Molecular Weight: 664.31 g/mol
• Exact Mass: 663.29
• IUPAC Name: N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C37H46ClN3O4S/c1-6-24-22-40-13-11-25-17-33(42-2)35(44-4)19-29(25)31(40)15-27(24)16-32-30-20-36(45-5)34(43-3)18-26(30)12-14-41(32)37(46)39-21-23-7-9-28(38)10-8-23/h7-10,17-20,24,27,31-32H,6,11-16,21-22H2,1-5H3,(H,39,46)
• InChIKey: HVOHLZRJSNDUAD-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 55.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.31
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide (CID 78075739) is N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide?

The InChIKey is HVOHLZRJSNDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O4S/c1-6-24-22-40-13-11-25-17-33(42-2)35(44-4)19-29(25)31(40)15-27(24)16-32-30-20-36(45-5)34(43-3)18-26(30)12-14-41(32)37(46)39-21-23-7-9-28(38)10-8-23/h7-10,17-20,24,27,31-32H,6,11-16,21-22H2,1-5H3,(H,39,46).

What are the key properties of N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide?

N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide has a molecular weight of 664.31 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-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-isoquinoline-2-carbothioamide is sourced from PubChem (CID 78075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).