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

C37H46ClN3O2S — CID 90179803

About N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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 90179803) has the molecular formula C37H46ClN3O2S and a molecular weight of 632.31 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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: 90179803
• Molecular Formula: C37H46ClN3O2S
• Molecular Weight: 632.31 g/mol
• Exact Mass: 631.30
• IUPAC Name: N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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(C)c(C)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccccc1Cl
• InChI: InChI=1S/C37H46ClN3O2S/c1-6-25-22-40-13-11-26-15-23(2)24(3)16-30(26)33(40)17-29(25)18-34-31-20-36(43-5)35(42-4)19-27(31)12-14-41(34)37(44)39-21-28-9-7-8-10-32(28)38/h7-10,15-16,19-20,25,29,33-34H,6,11-14,17-18,21-22H2,1-5H3,(H,39,44)
• InChIKey: VGTPAVGAVNFDAM-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.31
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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 90179803) is N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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(C)c(C)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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 VGTPAVGAVNFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O2S/c1-6-25-22-40-13-11-26-15-23(2)24(3)16-30(26)33(40)17-29(25)18-34-31-20-36(43-5)35(42-4)19-27(31)12-14-41(34)37(44)39-21-28-9-7-8-10-32(28)38/h7-10,15-16,19-20,25,29,33-34H,6,11-14,17-18,21-22H2,1-5H3,(H,39,44).

What are the key properties of N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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 632.31 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-1-[(3-ethyl-9,10-dimethyl-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 90179803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).