(4-aminophenyl)methyl 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-carboxylate

C37H47N3O6 — CID 130192539

About (4-aminophenyl)methyl 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-carboxylate

(4-aminophenyl)methyl 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-carboxylate (PubChem CID 130192539) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (4-aminophenyl)methyl 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-carboxylate.

Molecular Properties

• Compound Name: (4-aminophenyl)methyl 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-carboxylate
• PubChem CID: 130192539
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: (4-aminophenyl)methyl 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-carboxylate
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(N)cc1
• InChI: InChI=1S/C37H47N3O6/c1-6-24-21-39-13-11-26-17-34(43-3)36(45-5)20-30(26)31(39)19-29(24)32-15-27-18-35(44-4)33(42-2)16-25(27)12-14-40(32)37(41)46-22-23-7-9-28(38)10-8-23/h7-10,16-18,20,24,29,31-32H,6,11-15,19,21-22,38H2,1-5H3
• InChIKey: AMNCDGWVOGPQKN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl 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-carboxylate?

The IUPAC name of (4-aminophenyl)methyl 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-carboxylate (CID 130192539) is (4-aminophenyl)methyl 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-carboxylate.

What is the SMILES notation for (4-aminophenyl)methyl 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-carboxylate?

The canonical SMILES for (4-aminophenyl)methyl 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-carboxylate is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(N)cc1.

What is the InChIKey of (4-aminophenyl)methyl 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-carboxylate?

The InChIKey is AMNCDGWVOGPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-6-24-21-39-13-11-26-17-34(43-3)36(45-5)20-30(26)31(39)19-29(24)32-15-27-18-35(44-4)33(42-2)16-25(27)12-14-40(32)37(41)46-22-23-7-9-28(38)10-8-23/h7-10,16-18,20,24,29,31-32H,6,11-15,19,21-22,38H2,1-5H3.

What are the key properties of (4-aminophenyl)methyl 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-carboxylate?

(4-aminophenyl)methyl 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-carboxylate has a molecular weight of 629.80 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)methyl 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-carboxylate is sourced from PubChem (CID 130192539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).