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-carboxylic acid

C30H40N2O6 — CID 130192592

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 130192592) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
• PubChem CID: 130192592
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: 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-carboxylic acid
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)O
• InChI: InChI=1S/C30H40N2O6/c1-6-18-17-31-9-7-20-13-27(36-3)29(38-5)16-23(20)24(31)15-22(18)25-11-21-14-28(37-4)26(35-2)12-19(21)8-10-32(25)30(33)34/h12-14,16,18,22,24-25H,6-11,15,17H2,1-5H3,(H,33,34)
• InChIKey: SQEOZIBDGVDCMI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 130192592) is 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-carboxylic acid.

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)O.

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

The InChIKey is SQEOZIBDGVDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-6-18-17-31-9-7-20-13-27(36-3)29(38-5)16-23(20)24(31)15-22(18)25-11-21-14-28(37-4)26(35-2)12-19(21)8-10-32(25)30(33)34/h12-14,16,18,22,24-25H,6-11,15,17H2,1-5H3,(H,33,34).

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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

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-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 130192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).