4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

C38H49N3O5S — CID 137414803

About 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (PubChem CID 137414803) has the molecular formula C38H49N3O5S and a molecular weight of 659.89 g/mol. Its IUPAC name is 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.

Molecular Properties

• Compound Name: 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
• PubChem CID: 137414803
• Molecular Formula: C38H49N3O5S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.34
• IUPAC Name: 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccc(OC)cc1
• InChI: InChI=1S/C38H49N3O5S/c1-7-25-23-40-14-12-27-18-35(44-4)37(46-6)21-31(27)32(40)20-30(25)33-16-28-19-36(45-5)34(43-3)17-26(28)13-15-41(33)38(47)39-22-24-8-10-29(42-2)11-9-24/h8-11,17-19,21,25,30,32-33H,7,12-16,20,22-23H2,1-6H3,(H,39,47)
• InChIKey: LPQUHWRUPZQHJA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 64.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?

The IUPAC name of 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (CID 137414803) is 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.

What is the SMILES notation for 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?

The canonical SMILES for 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccc(OC)cc1.

What is the InChIKey of 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?

The InChIKey is LPQUHWRUPZQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O5S/c1-7-25-23-40-14-12-27-18-35(44-4)37(46-6)21-31(27)32(40)20-30(25)33-16-28-19-36(45-5)34(43-3)17-26(28)13-15-41(33)38(47)39-22-24-8-10-29(42-2)11-9-24/h8-11,17-19,21,25,30,32-33H,7,12-16,20,22-23H2,1-6H3,(H,39,47).

What are the key properties of 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?

4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide has a molecular weight of 659.89 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is sourced from PubChem (CID 137414803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).