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

C37H47N3O5 — CID 137414751

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

N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 137414751) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
• PubChem CID: 137414751
• Molecular Formula: C37H47N3O5
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.35
• IUPAC Name: N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H47N3O5/c1-6-25-23-39-14-12-27-18-34(43-3)36(45-5)21-30(27)31(39)20-29(25)32-16-28-19-35(44-4)33(42-2)17-26(28)13-15-40(32)37(41)38-22-24-10-8-7-9-11-24/h7-11,17-19,21,25,29,31-32H,6,12-16,20,22-23H2,1-5H3,(H,38,41)
• InChIKey: MGFXVUKTCGBCNQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 137414751) is N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

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

The canonical SMILES for N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)NCc1ccccc1.

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

The InChIKey is MGFXVUKTCGBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-6-25-23-39-14-12-27-18-34(43-3)36(45-5)21-30(27)31(39)20-29(25)32-16-28-19-35(44-4)33(42-2)17-26(28)13-15-40(32)37(41)38-22-24-10-8-7-9-11-24/h7-11,17-19,21,25,29,31-32H,6,12-16,20,22-23H2,1-5H3,(H,38,41).

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

N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 613.80 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 137414751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).